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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:11:15 UTC

Update Date

2021-09-26 23:13:32 UTC

HMDB ID

HMDB0257282

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide

Description

RO-4987655 belongs to the class of organic compounds known as aminobenzoic acids and derivatives. These are benzoic acids (or derivative thereof) containing an amine group attached to the benzene moiety. Based on a literature review very few articles have been published on RO-4987655. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-n-(2-hydroxyethoxy)-5-[(3-oxo-1,2-oxazinan-2-yl)methyl]benzamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05031421512D          

 32 34  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  3  1  0  0  0  0
 12  9  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  4  1  0  0  0  0
 15 14  2  0  0  0  0
 16  2  1  0  0  0  0
 17 11  1  0  0  0  0
 18 17  2  0  0  0  0
 19 13  2  0  0  0  0
 19 18  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 12  1  0  0  0  0
 25 15  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  2  0  0  0  0
 27 10  1  0  0  0  0
 27 16  1  0  0  0  0
 28  5  1  0  0  0  0
 29 16  2  0  0  0  0
 30 20  1  0  0  0  0
 31  7  1  0  0  0  0
 26 31  1  4  0  0  0
 32  6  1  0  0  0  0
 32 27  1  0  0  0  0
M  END

HMDB0257282
     RDKit          3D
3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1...
 51 53  0  0  0  0  0  0  0  0999 V2000
    3.0214    2.2106   -1.9621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9472    1.4775   -1.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    0.9889   -2.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3484    1.0618   -1.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2098    1.1495   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1387    0.3418    0.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0129    1.0836   -0.1659 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    1.4355    0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021    0.5001    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    0.9410    0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5014    0.0806    1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993    0.5984    0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576   -0.2419    0.9767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774    1.8600    0.7867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0589    2.6249    0.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3595    2.1391    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2956    3.3397    0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1361    3.8024   -0.5948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2374   -1.2387    1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -2.1518    1.4598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0023   -2.7966    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353   -2.4724   -0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5505   -3.0763   -1.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4928   -4.0634   -1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6033   -5.0340   -3.1828 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6620   -4.3887   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497   -3.7901    0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1256   -4.1177    1.9774 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880   -1.6869    1.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342   -3.0027    1.5962 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403   -0.8272    1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258   -1.3141    1.2730 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944   -0.0655   -2.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9775    1.6041   -3.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9664    1.8818   -2.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9261    0.1106   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1053    0.7706    0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9518    2.1858    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4621    1.5598    1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570    2.4424    0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686    1.9553    0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222   -0.3761    1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5775    1.4053    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5127    1.7080    1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9795    4.0915    1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3252    3.0130    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9611    4.3184   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5907   -2.3707    2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943   -1.6859   -1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151   -2.8182   -2.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4082   -5.1632   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 11 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 19 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
  7  2  1  0
 31  9  1  0
 27 21  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  8 39  1  0
  8 40  1  0
 10 41  1  0
 13 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 26 51  1  0
M  END


  Mrv0541 05031421512D          

 32 34  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  3  1  0  0  0  0
 12  9  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  4  1  0  0  0  0
 15 14  2  0  0  0  0
 16  2  1  0  0  0  0
 17 11  1  0  0  0  0
 18 17  2  0  0  0  0
 19 13  2  0  0  0  0
 19 18  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 12  1  0  0  0  0
 25 15  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  2  0  0  0  0
 27 10  1  0  0  0  0
 27 16  1  0  0  0  0
 28  5  1  0  0  0  0
 29 16  2  0  0  0  0
 30 20  1  0  0  0  0
 31  7  1  0  0  0  0
 26 31  1  4  0  0  0
 32  6  1  0  0  0  0
 32 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257282

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCON=C(O)C1=C(NC2=C(F)C=C(I)C=C2)C(F)=C(F)C(CN2OCCCC2=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19F3IN3O5/c21-14-9-12(24)3-4-15(14)25-19-13(20(30)26-31-7-5-28)8-11(17(22)18(19)23)10-27-16(29)2-1-6-32-27/h3-4,8-9,25,28H,1-2,5-7,10H2,(H,26,30)

> <INCHI_KEY>
FIMYFEGKMOCQKT-UHFFFAOYSA-N

> <FORMULA>
C20H19F3IN3O5

> <MOLECULAR_WEIGHT>
565.2816

> <EXACT_MASS>
565.032148768

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
46.858717038215026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(3-oxo-1,2-oxazinan-2-yl)methyl]benzene-1-carboximidic acid

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.4935414263764066

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.236464713344034

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.646821655431914

> <JCHEM_PKA_STRONGEST_BASIC>
4.731974716888913

> <JCHEM_POLAR_SURFACE_AREA>
103.62000000000002

> <JCHEM_REFRACTIVITY>
117.75460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(3-oxo-1,2-oxazinan-2-yl)methyl]benzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257282
     RDKit          3D
3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1...
 51 53  0  0  0  0  0  0  0  0999 V2000
    3.0214    2.2106   -1.9621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9472    1.4775   -1.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    0.9889   -2.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3484    1.0618   -1.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2098    1.1495   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1387    0.3418    0.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0129    1.0836   -0.1659 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    1.4355    0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021    0.5001    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    0.9410    0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5014    0.0806    1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993    0.5984    0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576   -0.2419    0.9767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774    1.8600    0.7867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0589    2.6249    0.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3595    2.1391    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2956    3.3397    0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1361    3.8024   -0.5948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2374   -1.2387    1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -2.1518    1.4598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0023   -2.7966    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353   -2.4724   -0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5505   -3.0763   -1.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4928   -4.0634   -1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6033   -5.0340   -3.1828 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6620   -4.3887   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497   -3.7901    0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1256   -4.1177    1.9774 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880   -1.6869    1.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342   -3.0027    1.5962 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403   -0.8272    1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258   -1.3141    1.2730 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944   -0.0655   -2.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9775    1.6041   -3.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9664    1.8818   -2.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9261    0.1106   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1053    0.7706    0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9518    2.1858    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4621    1.5598    1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570    2.4424    0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686    1.9553    0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222   -0.3761    1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5775    1.4053    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5127    1.7080    1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9795    4.0915    1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3252    3.0130    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9611    4.3184   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5907   -2.3707    2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943   -1.6859   -1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151   -2.8182   -2.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4082   -5.1632   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 11 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 19 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
  7  2  1  0
 31  9  1  0
 27 21  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  8 39  1  0
  8 40  1  0
 10 41  1  0
 13 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 26 51  1  0
M  END

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   22  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   24  I   UNK     0       0.000   0.000   0.000  0.00  0.00           I+0
HETATM   25  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1   16                                                       
CONECT    3    4   12                                                       
CONECT    4    3   15                                                       
CONECT    5    7   28                                                       
CONECT    6    1   32                                                       
CONECT    7    5   31                                                       
CONECT    8   11   13                                                       
CONECT    9   12   14                                                       
CONECT   10   11   27                                                       
CONECT   11    8   10   17                                                  
CONECT   12    3    9   24                                                  
CONECT   13    8   19   20                                                  
CONECT   14    9   15   21                                                  
CONECT   15    4   14   25                                                  
CONECT   16    2   27   29                                                  
CONECT   17   11   18   22                                                  
CONECT   18   17   19   23                                                  
CONECT   19   13   18   25                                                  
CONECT   20   13   26   30                                                  
CONECT   21   14                                                            
CONECT   22   17                                                            
CONECT   23   18                                                            
CONECT   24   12                                                            
CONECT   25   15   19                                                       
CONECT   26   20   31                                                       
CONECT   27   10   16   32                                                  
CONECT   28    5                                                            
CONECT   29   16                                                            
CONECT   30   20                                                            
CONECT   31    7   26                                                       
CONECT   32    6   27                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0257282
HETATM    1  O1  UNL     1       3.021   2.211  -1.962  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.947   1.478  -1.507  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.033   0.989  -2.422  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.348   1.062  -1.719  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.210   1.149  -0.206  1.00  0.00           C  
HETATM    6  O2  UNL     1       5.139   0.342   0.190  1.00  0.00           O  
HETATM    7  N1  UNL     1       4.013   1.084  -0.166  1.00  0.00           N  
HETATM    8  C5  UNL     1       3.045   1.435   0.809  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.902   0.500   0.926  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.574   0.941   0.847  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.501   0.081   1.016  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.899   0.598   0.920  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.958  -0.242   0.977  1.00  0.00           O  
HETATM   14  N2  UNL     1      -1.977   1.860   0.787  1.00  0.00           N  
HETATM   15  O4  UNL     1      -3.059   2.625   0.673  1.00  0.00           O  
HETATM   16  C10 UNL     1      -4.360   2.139   0.896  1.00  0.00           C  
HETATM   17  C11 UNL     1      -5.296   3.340   0.692  1.00  0.00           C  
HETATM   18  O5  UNL     1      -5.136   3.802  -0.595  1.00  0.00           O  
HETATM   19  C12 UNL     1      -0.237  -1.239   1.266  1.00  0.00           C  
HETATM   20  N3  UNL     1      -1.299  -2.152   1.460  1.00  0.00           N  
HETATM   21  C13 UNL     1      -2.002  -2.797   0.374  1.00  0.00           C  
HETATM   22  C14 UNL     1      -1.835  -2.472  -0.938  1.00  0.00           C  
HETATM   23  C15 UNL     1      -2.550  -3.076  -1.943  1.00  0.00           C  
HETATM   24  C16 UNL     1      -3.493  -4.063  -1.658  1.00  0.00           C  
HETATM   25  I1  UNL     1      -4.603  -5.034  -3.183  1.00  0.00           I  
HETATM   26  C17 UNL     1      -3.662  -4.389  -0.338  1.00  0.00           C  
HETATM   27  C18 UNL     1      -2.950  -3.790   0.695  1.00  0.00           C  
HETATM   28  F1  UNL     1      -3.126  -4.118   1.977  1.00  0.00           F  
HETATM   29  C19 UNL     1       1.088  -1.687   1.348  1.00  0.00           C  
HETATM   30  F2  UNL     1       1.334  -3.003   1.596  1.00  0.00           F  
HETATM   31  C20 UNL     1       2.140  -0.827   1.181  1.00  0.00           C  
HETATM   32  F3  UNL     1       3.426  -1.314   1.273  1.00  0.00           F  
HETATM   33  H1  UNL     1       4.794  -0.065  -2.763  1.00  0.00           H  
HETATM   34  H2  UNL     1       4.978   1.604  -3.342  1.00  0.00           H  
HETATM   35  H3  UNL     1       6.966   1.882  -2.080  1.00  0.00           H  
HETATM   36  H4  UNL     1       6.926   0.111  -1.917  1.00  0.00           H  
HETATM   37  H5  UNL     1       7.105   0.771   0.285  1.00  0.00           H  
HETATM   38  H6  UNL     1       5.952   2.186   0.104  1.00  0.00           H  
HETATM   39  H7  UNL     1       3.462   1.560   1.841  1.00  0.00           H  
HETATM   40  H8  UNL     1       2.557   2.442   0.521  1.00  0.00           H  
HETATM   41  H9  UNL     1       0.369   1.955   0.651  1.00  0.00           H  
HETATM   42  H10 UNL     1      -3.522  -0.376   1.794  1.00  0.00           H  
HETATM   43  H11 UNL     1      -4.577   1.405   0.095  1.00  0.00           H  
HETATM   44  H12 UNL     1      -4.513   1.708   1.901  1.00  0.00           H  
HETATM   45  H13 UNL     1      -4.979   4.091   1.457  1.00  0.00           H  
HETATM   46  H14 UNL     1      -6.325   3.013   0.926  1.00  0.00           H  
HETATM   47  H15 UNL     1      -5.961   4.318  -0.883  1.00  0.00           H  
HETATM   48  H16 UNL     1      -1.591  -2.371   2.426  1.00  0.00           H  
HETATM   49  H17 UNL     1      -1.094  -1.686  -1.153  1.00  0.00           H  
HETATM   50  H18 UNL     1      -2.415  -2.818  -2.999  1.00  0.00           H  
HETATM   51  H19 UNL     1      -4.408  -5.163  -0.131  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    7
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7
CONECT    7    8
CONECT    8    9   39   40
CONECT    9   10   10   31
CONECT   10   11   41
CONECT   11   12   19   19
CONECT   12   13   14   14
CONECT   13   42
CONECT   14   15
CONECT   15   16
CONECT   16   17   43   44
CONECT   17   18   45   46
CONECT   18   47
CONECT   19   20   29
CONECT   20   21   48
CONECT   21   22   22   27
CONECT   22   23   49
CONECT   23   24   24   50
CONECT   24   25   26
CONECT   26   27   27   51
CONECT   27   28
CONECT   29   30   31   31
CONECT   31   32
END

HMDB0257282
     RDKit          3D
3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1...
 51 53  0  0  0  0  0  0  0  0999 V2000
    3.0214    2.2106   -1.9621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9472    1.4775   -1.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    0.9889   -2.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3484    1.0618   -1.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2098    1.1495   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1387    0.3418    0.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0129    1.0836   -0.1659 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    1.4355    0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9021    0.5001    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    0.9410    0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5014    0.0806    1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993    0.5984    0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576   -0.2419    0.9767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774    1.8600    0.7867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0589    2.6249    0.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3595    2.1391    0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2956    3.3397    0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1361    3.8024   -0.5948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2374   -1.2387    1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -2.1518    1.4598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0023   -2.7966    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353   -2.4724   -0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5505   -3.0763   -1.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4928   -4.0634   -1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6033   -5.0340   -3.1828 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6620   -4.3887   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497   -3.7901    0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1256   -4.1177    1.9774 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880   -1.6869    1.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342   -3.0027    1.5962 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403   -0.8272    1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258   -1.3141    1.2730 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944   -0.0655   -2.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9775    1.6041   -3.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9664    1.8818   -2.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9261    0.1106   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1053    0.7706    0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9518    2.1858    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4621    1.5598    1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570    2.4424    0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686    1.9553    0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222   -0.3761    1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5775    1.4053    0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5127    1.7080    1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9795    4.0915    1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3252    3.0130    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9611    4.3184   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5907   -2.3707    2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943   -1.6859   -1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151   -2.8182   -2.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4082   -5.1632   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 11 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 19 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
  7  2  1  0
 31  9  1  0
 27 21  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  8 39  1  0
  8 40  1  0
 10 41  1  0
 13 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 26 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4-Difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(3-oxo-1,2-oxazinan-2-yl)methyl]benzene-1-carboximidate	Generator

Chemical Formula

C₂₀H₁₉F₃IN₃O₅

Average Molecular Weight

565.2816

Monoisotopic Molecular Weight

565.032148768

IUPAC Name

3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(3-oxo-1,2-oxazinan-2-yl)methyl]benzene-1-carboximidic acid

Traditional Name

3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(3-oxo-1,2-oxazinan-2-yl)methyl]benzenecarboximidic acid

CAS Registry Number

Not Available

SMILES

OCCON=C(O)C1=C(NC2=C(F)C=C(I)C=C2)C(F)=C(F)C(CN2OCCCC2=O)=C1

InChI Identifier

InChI=1S/C20H19F3IN3O5/c21-14-9-12(24)3-4-15(14)25-19-13(20(30)26-31-7-5-28)8-11(17(22)18(19)23)10-27-16(29)2-1-6-32-27/h3-4,8-9,25,28H,1-2,5-7,10H2,(H,26,30)

InChI Key

FIMYFEGKMOCQKT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminobenzoic acids and derivatives. These are benzoic acids (or derivative thereof) containing an amine group attached to the benzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Aminobenzoic acids and derivatives

Alternative Parents

Substituents

Aminobenzoic acid or derivatives
Halobenzoic acid or derivatives
4-halobenzoic acid or derivatives
3-halobenzoic acid or derivatives
Benzoyl
Aniline or substituted anilines
Fluorobenzene
Halobenzene
Iodobenzene
1,2-oxazinane
Aryl fluoride
Aryl halide
Aryl iodide
Oxazinane
Vinylogous amide
Amino acid or derivatives
Oxacycle
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Secondary amine
Primary alcohol
Organopnictogen compound
Organic oxygen compound
Amine
Carbonyl group
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organohalogen compound
Organofluoride
Organoiodide
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.25	ALOGPS
logP	3.49	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	6.65	ChemAxon
pKa (Strongest Basic)	4.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	103.62 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	117.75 m³·mol⁻¹	ChemAxon
Polarizability	46.86 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	214.52	30932474
DeepCCS	[M-H]-	212.162	30932474
DeepCCS	[M-2H]-	245.44	30932474
DeepCCS	[M+Na]+	220.668	30932474
AllCCS	[M+H]+	208.2	32859911
AllCCS	[M+H-H2O]+	206.6	32859911
AllCCS	[M+NH4]+	209.6	32859911
AllCCS	[M+Na]+	210.0	32859911
AllCCS	[M-H]-	201.6	32859911
AllCCS	[M+Na-2H]-	202.4	32859911
AllCCS	[M+HCOO]-	203.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide	OCCON=C(O)C1=C(NC2=C(F)C=C(I)C=C2)C(F)=C(F)C(CN2OCCCC2=O)=C1	3796.5	Standard polar	33892256
3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide	OCCON=C(O)C1=C(NC2=C(F)C=C(I)C=C2)C(F)=C(F)C(CN2OCCCC2=O)=C1	3644.4	Standard non polar	33892256
3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide	OCCON=C(O)C1=C(NC2=C(F)C=C(I)C=C2)C(F)=C(F)C(CN2OCCCC2=O)=C1	3875.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide,3TMS,isomer #1	C[Si](C)(C)OCCON=C(O[Si](C)(C)C)C1=CC(CN2OCCCC2=O)=C(F)C(F)=C1N(C1=CC=C(I)C=C1F)[Si](C)(C)C	3458.3	Semi standard non polar	33892256
3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide,3TMS,isomer #1	C[Si](C)(C)OCCON=C(O[Si](C)(C)C)C1=CC(CN2OCCCC2=O)=C(F)C(F)=C1N(C1=CC=C(I)C=C1F)[Si](C)(C)C	3176.0	Standard non polar	33892256
3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide,3TMS,isomer #1	C[Si](C)(C)OCCON=C(O[Si](C)(C)C)C1=CC(CN2OCCCC2=O)=C(F)C(F)=C1N(C1=CC=C(I)C=C1F)[Si](C)(C)C	3899.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide 10V, Positive-QTOF	splash10-03di-3001930000-e9da35c8d84d4a347799	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide 20V, Positive-QTOF	splash10-000i-9001500000-9308f0a8f7e4baee6070	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide 40V, Positive-QTOF	splash10-000j-7009300000-bd1a9589dc748ea68b1f	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide 10V, Negative-QTOF	splash10-0w29-2500190000-be8dd7b659a3ef9ff891	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide 20V, Negative-QTOF	splash10-0udl-6100390000-67958a40a4ded37943fb	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide 40V, Negative-QTOF	splash10-0a4i-2000900000-6bdad488ad7fbc8a0d23	2017-07-26	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB12933

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9723409

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide (HMDB0257282)

MOL for HMDB0257282 (3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide)

3D MOL for HMDB0257282 (3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide)

3D SDF for HMDB0257282 (3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide)

3D-SDF for HMDB0257282 (3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide)

PDB for HMDB0257282 (3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide)

3D PDB for HMDB0257282 (3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide)

SMILES for HMDB0257282 (3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide)

INCHI for HMDB0257282 (3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide)

Structure for HMDB0257282 (3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide)

3D Structure for HMDB0257282 (3,4-Difluoro-2-[(2-Fluoro-4-Iodophenyl)amino]-N-(2-Hydroxyethoxy)-5-[(3-Oxo-1,2-Oxazinan-2-Yl)methyl]benzamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra