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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:35:21 UTC

Update Date

2021-09-26 22:52:10 UTC

HMDB ID

HMDB0244429

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea

Description

N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea, also known as N-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl)-n'-(3-methylphenyl)carbamimidate, belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine. Based on a literature review very few articles have been published on N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[(3r)-2,3-dihydro-1-methyl-2-oxo-5-phenyl-1h-1,4-benzodiazepin-3-yl]-n'-(3-methylphenyl)urea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea 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

  Mrv1533004241522462D          

 30 33  0  0  0  0            999 V2000
    5.7904   -1.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029   -0.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904   -0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029    0.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0279    0.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404   -0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0279   -0.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904    1.2297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654    1.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    0.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    1.9441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279    1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    1.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843    0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    1.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    2.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    2.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    2.6874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    3.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101    4.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149    5.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8032    5.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868    4.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 12 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END

HMDB0244429
     RDKit          3D
N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-...
 52 55  0  0  0  0  0  0  0  0999 V2000
    6.4424   -1.7900    2.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8745   -0.7544    2.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7043    0.0807    1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1891    1.0275    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8212    1.1561    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650    0.3198    1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631    0.3360    0.9446 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    0.9652   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342    1.5771   -1.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285    0.9170   -0.0822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601    1.5379   -1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298    0.5034   -1.7720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657   -0.1983   -1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6914   -1.1665   -2.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093   -1.3550   -3.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147   -2.1443   -4.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5221   -2.7912   -4.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2836   -2.6062   -3.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8869   -1.8085   -2.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280   -0.0985   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1528   -1.3380    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7570   -1.3784    1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9210   -0.2143    2.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4811    1.0239    1.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849    1.0544    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753    2.3723    0.3798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0512    3.4791    0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402    2.5511   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394    3.7343   -0.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135   -0.6404    1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3829   -1.4055    4.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9007   -2.7315    2.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5096   -1.9641    2.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7747   -0.0439    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8244    1.6895    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4181    1.9111   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0049   -0.1566    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0186    0.4178    0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    2.0054   -1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380   -0.8659   -3.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767   -2.2676   -5.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324   -3.4227   -5.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2437   -3.1372   -3.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5526   -1.6577   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9716   -2.2415   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1032   -2.3385    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3986   -0.2676    3.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819    1.9483    2.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535    4.3907    0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549    3.7146    2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1550    3.3676    0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8404   -1.2965    2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 13 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
  6 30  2  0
 30  2  1  0
 28 11  1  0
 19 14  1  0
 25 20  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  7 37  1  0
 10 38  1  0
 11 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 27 49  1  0
 27 50  1  0
 27 51  1  0
 30 52  1  0
M  END

  Mrv1533004241522462D          

 30 33  0  0  0  0            999 V2000
    5.7904   -1.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029   -0.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904   -0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029    0.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0279    0.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404   -0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0279   -0.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904    1.2297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654    1.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    0.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    1.9441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279    1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    1.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843    0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    1.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    2.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    2.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    2.6874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    3.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101    4.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149    5.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8032    5.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868    4.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 12 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244429

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C2=CC=CC=C2C(=NC(NC(=O)NC2=CC=CC(C)=C2)C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H22N4O2/c1-16-9-8-12-18(15-16)25-24(30)27-22-23(29)28(2)20-14-7-6-13-19(20)21(26-22)17-10-4-3-5-11-17/h3-15,22H,1-2H3,(H2,25,27,30)

> <INCHI_KEY>
KDFQABSFVYLGPM-UHFFFAOYSA-N

> <FORMULA>
C24H22N4O2

> <MOLECULAR_WEIGHT>
398.466

> <EXACT_MASS>
398.174275964

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.17802282451909

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl)-3-(3-methylphenyl)urea

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
4.316387377333334

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.354923271571355

> <JCHEM_PKA_STRONGEST_BASIC>
0.8795746442957197

> <JCHEM_POLAR_SURFACE_AREA>
73.80000000000001

> <JCHEM_REFRACTIVITY>
117.47980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-methylphenyl)urea

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244429
     RDKit          3D
N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-...
 52 55  0  0  0  0  0  0  0  0999 V2000
    6.4424   -1.7900    2.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8745   -0.7544    2.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7043    0.0807    1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1891    1.0275    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8212    1.1561    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650    0.3198    1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631    0.3360    0.9446 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    0.9652   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342    1.5771   -1.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285    0.9170   -0.0822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601    1.5379   -1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298    0.5034   -1.7720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657   -0.1983   -1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6914   -1.1665   -2.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093   -1.3550   -3.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147   -2.1443   -4.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5221   -2.7912   -4.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2836   -2.6062   -3.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8869   -1.8085   -2.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280   -0.0985   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1528   -1.3380    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7570   -1.3784    1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9210   -0.2143    2.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4811    1.0239    1.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849    1.0544    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753    2.3723    0.3798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0512    3.4791    0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402    2.5511   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394    3.7343   -0.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135   -0.6404    1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3829   -1.4055    4.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9007   -2.7315    2.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5096   -1.9641    2.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7747   -0.0439    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8244    1.6895    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4181    1.9111   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0049   -0.1566    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0186    0.4178    0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    2.0054   -1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380   -0.8659   -3.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767   -2.2676   -5.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324   -3.4227   -5.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2437   -3.1372   -3.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5526   -1.6577   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9716   -2.2415   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1032   -2.3385    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3986   -0.2676    3.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819    1.9483    2.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535    4.3907    0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549    3.7146    2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1550    3.3676    0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8404   -1.2965    2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 13 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
  6 30  2  0
 30  2  1  0
 28 11  1  0
 19 14  1  0
 25 20  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  7 37  1  0
 10 38  1  0
 11 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 27 49  1  0
 27 50  1  0
 27 51  1  0
 30 52  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      10.809  -3.039   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.579  -1.706   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.809  -0.372   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.579   0.962   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.119   0.962   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.889  -0.372   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.119  -1.706   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      10.809   2.295   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       9.269   2.295   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.499   0.962   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       8.499   3.629   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       6.959   3.629   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.291   2.242   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.251   1.038   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       4.789   1.899   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       3.585   2.859   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.251   2.089   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.918   2.859   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.918   4.399   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.251   5.169   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.585   4.399   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.789   5.359   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       6.291   5.017   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       4.447   6.861   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.975   7.315   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.632   8.816   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.761   9.863   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.233   9.409   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.575   7.908   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.447   0.398   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    4    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   30                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   12                                                       
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   15                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0244429
HETATM    1  C1  UNL     1       6.442  -1.790   2.984  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.874  -0.754   2.067  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.704   0.081   1.386  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.189   1.027   0.548  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.821   1.156   0.374  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.965   0.320   1.053  1.00  0.00           C  
HETATM    7  N1  UNL     1       2.563   0.336   0.945  1.00  0.00           N  
HETATM    8  C7  UNL     1       1.871   0.965  -0.099  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.434   1.577  -1.063  1.00  0.00           O  
HETATM   10  N2  UNL     1       0.429   0.917  -0.082  1.00  0.00           N  
HETATM   11  C8  UNL     1      -0.360   1.538  -1.117  1.00  0.00           C  
HETATM   12  N3  UNL     1      -1.130   0.503  -1.772  1.00  0.00           N  
HETATM   13  C9  UNL     1      -2.166  -0.198  -1.404  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.691  -1.167  -2.350  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.909  -1.355  -3.503  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.315  -2.144  -4.536  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.522  -2.791  -4.479  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.284  -2.606  -3.357  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.887  -1.809  -2.304  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.728  -0.099  -0.064  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.153  -1.338   0.372  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.757  -1.378   1.605  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.921  -0.214   2.365  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.481   1.024   1.909  1.00  0.00           C  
HETATM   25  C21 UNL     1      -2.885   1.054   0.690  1.00  0.00           C  
HETATM   26  N4  UNL     1      -2.375   2.372   0.380  1.00  0.00           N  
HETATM   27  C22 UNL     1      -3.051   3.479   0.979  1.00  0.00           C  
HETATM   28  C23 UNL     1      -1.240   2.551  -0.464  1.00  0.00           C  
HETATM   29  O2  UNL     1      -0.939   3.734  -0.688  1.00  0.00           O  
HETATM   30  C24 UNL     1       4.513  -0.640   1.905  1.00  0.00           C  
HETATM   31  H1  UNL     1       6.383  -1.406   4.009  1.00  0.00           H  
HETATM   32  H2  UNL     1       5.901  -2.731   2.851  1.00  0.00           H  
HETATM   33  H3  UNL     1       7.510  -1.964   2.679  1.00  0.00           H  
HETATM   34  H4  UNL     1       7.775  -0.044   1.543  1.00  0.00           H  
HETATM   35  H5  UNL     1       6.824   1.690   0.008  1.00  0.00           H  
HETATM   36  H6  UNL     1       4.418   1.911  -0.278  1.00  0.00           H  
HETATM   37  H7  UNL     1       2.005  -0.157   1.709  1.00  0.00           H  
HETATM   38  H8  UNL     1      -0.019   0.418   0.704  1.00  0.00           H  
HETATM   39  H9  UNL     1       0.313   2.005  -1.843  1.00  0.00           H  
HETATM   40  H10 UNL     1      -0.938  -0.866  -3.606  1.00  0.00           H  
HETATM   41  H11 UNL     1      -1.677  -2.268  -5.420  1.00  0.00           H  
HETATM   42  H12 UNL     1      -3.832  -3.423  -5.317  1.00  0.00           H  
HETATM   43  H13 UNL     1      -5.244  -3.137  -3.343  1.00  0.00           H  
HETATM   44  H14 UNL     1      -4.553  -1.658  -1.484  1.00  0.00           H  
HETATM   45  H15 UNL     1      -2.972  -2.242  -0.204  1.00  0.00           H  
HETATM   46  H16 UNL     1      -4.103  -2.339   1.972  1.00  0.00           H  
HETATM   47  H17 UNL     1      -4.399  -0.268   3.328  1.00  0.00           H  
HETATM   48  H18 UNL     1      -3.582   1.948   2.446  1.00  0.00           H  
HETATM   49  H19 UNL     1      -2.853   4.391   0.384  1.00  0.00           H  
HETATM   50  H20 UNL     1      -2.655   3.715   2.005  1.00  0.00           H  
HETATM   51  H21 UNL     1      -4.155   3.368   0.999  1.00  0.00           H  
HETATM   52  H22 UNL     1       3.840  -1.296   2.437  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    3   30
CONECT    3    4   34
CONECT    4    5    5   35
CONECT    5    6   36
CONECT    6    7   30   30
CONECT    7    8   37
CONECT    8    9    9   10
CONECT   10   11   38
CONECT   11   12   28   39
CONECT   12   13   13
CONECT   13   14   20
CONECT   14   15   15   19
CONECT   15   16   40
CONECT   16   17   17   41
CONECT   17   18   42
CONECT   18   19   19   43
CONECT   19   44
CONECT   20   21   21   25
CONECT   21   22   45
CONECT   22   23   23   46
CONECT   23   24   47
CONECT   24   25   25   48
CONECT   25   26
CONECT   26   27   28
CONECT   27   49   50   51
CONECT   28   29   29
CONECT   30   52
END

HMDB0244429
     RDKit          3D
N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-...
 52 55  0  0  0  0  0  0  0  0999 V2000
    6.4424   -1.7900    2.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8745   -0.7544    2.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7043    0.0807    1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1891    1.0275    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8212    1.1561    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650    0.3198    1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631    0.3360    0.9446 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    0.9652   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342    1.5771   -1.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285    0.9170   -0.0822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601    1.5379   -1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1298    0.5034   -1.7720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657   -0.1983   -1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6914   -1.1665   -2.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9093   -1.3550   -3.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147   -2.1443   -4.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5221   -2.7912   -4.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2836   -2.6062   -3.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8869   -1.8085   -2.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280   -0.0985   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1528   -1.3380    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7570   -1.3784    1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9210   -0.2143    2.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4811    1.0239    1.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849    1.0544    0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753    2.3723    0.3798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0512    3.4791    0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402    2.5511   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394    3.7343   -0.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135   -0.6404    1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3829   -1.4055    4.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9007   -2.7315    2.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5096   -1.9641    2.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7747   -0.0439    1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8244    1.6895    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4181    1.9111   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0049   -0.1566    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0186    0.4178    0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    2.0054   -1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380   -0.8659   -3.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767   -2.2676   -5.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324   -3.4227   -5.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2437   -3.1372   -3.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5526   -1.6577   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9716   -2.2415   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1032   -2.3385    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3986   -0.2676    3.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819    1.9483    2.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535    4.3907    0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549    3.7146    2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1550    3.3676    0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8404   -1.2965    2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 13 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
  6 30  2  0
 30  2  1  0
 28 11  1  0
 19 14  1  0
 25 20  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  7 37  1  0
 10 38  1  0
 11 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 27 49  1  0
 27 50  1  0
 27 51  1  0
 30 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(1-Methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl)-n'-(3-methylphenyl)carbamimidate	HMDB

Chemical Formula

C₂₄H₂₂N₄O₂

Average Molecular Weight

398.466

Monoisotopic Molecular Weight

398.174275964

IUPAC Name

1-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl)-3-(3-methylphenyl)urea

Traditional Name

1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-methylphenyl)urea

CAS Registry Number

Not Available

SMILES

CN1C2=CC=CC=C2C(=NC(NC(=O)NC2=CC=CC(C)=C2)C1=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C24H22N4O2/c1-16-9-8-12-18(15-16)25-24(30)27-22-23(29)28(2)20-14-7-6-13-19(20)21(26-22)17-10-4-3-5-11-17/h3-15,22H,1-2H3,(H2,25,27,30)

InChI Key

KDFQABSFVYLGPM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodiazepines

Sub Class

1,4-benzodiazepines

Direct Parent

1,4-benzodiazepines

Alternative Parents

Substituents

1,4-benzodiazepine
Alpha-amino acid or derivatives
N-phenylurea
Toluene
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Urea
Carboxamide group
Ketimine
Lactam
Carbonic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Azacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Imine
Organic nitrogen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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	3.09	ALOGPS
logP	4.32	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.35	ChemAxon
pKa (Strongest Basic)	0.88	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	73.8 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	117.48 m³·mol⁻¹	ChemAxon
Polarizability	43.18 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	190.45	30932474
DeepCCS	[M-H]-	188.092	30932474
DeepCCS	[M-2H]-	222.311	30932474
DeepCCS	[M+Na]+	197.451	30932474
AllCCS	[M+H]+	199.3	32859911
AllCCS	[M+H-H2O]+	196.8	32859911
AllCCS	[M+NH4]+	201.6	32859911
AllCCS	[M+Na]+	202.3	32859911
AllCCS	[M-H]-	192.8	32859911
AllCCS	[M+Na-2H]-	192.1	32859911
AllCCS	[M+HCOO]-	191.5	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea,1TMS,isomer #1	CC1=CC=CC(NC(=O)N(C2N=C(C3=CC=CC=C3)C3=CC=CC=C3N(C)C2=O)[Si](C)(C)C)=C1	3527.8	Semi standard non polar	33892256
N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea,1TMS,isomer #1	CC1=CC=CC(NC(=O)N(C2N=C(C3=CC=CC=C3)C3=CC=CC=C3N(C)C2=O)[Si](C)(C)C)=C1	3308.8	Standard non polar	33892256
N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea,1TMS,isomer #1	CC1=CC=CC(NC(=O)N(C2N=C(C3=CC=CC=C3)C3=CC=CC=C3N(C)C2=O)[Si](C)(C)C)=C1	5171.1	Standard polar	33892256
N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea,1TMS,isomer #2	CC1=CC=CC(N(C(=O)NC2N=C(C3=CC=CC=C3)C3=CC=CC=C3N(C)C2=O)[Si](C)(C)C)=C1	3380.1	Semi standard non polar	33892256
N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea,1TMS,isomer #2	CC1=CC=CC(N(C(=O)NC2N=C(C3=CC=CC=C3)C3=CC=CC=C3N(C)C2=O)[Si](C)(C)C)=C1	3333.6	Standard non polar	33892256
N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea,1TMS,isomer #2	CC1=CC=CC(N(C(=O)NC2N=C(C3=CC=CC=C3)C3=CC=CC=C3N(C)C2=O)[Si](C)(C)C)=C1	5006.8	Standard polar	33892256
N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea,2TMS,isomer #1	CC1=CC=CC(N(C(=O)N(C2N=C(C3=CC=CC=C3)C3=CC=CC=C3N(C)C2=O)[Si](C)(C)C)[Si](C)(C)C)=C1	3374.7	Semi standard non polar	33892256
N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea,2TMS,isomer #1	CC1=CC=CC(N(C(=O)N(C2N=C(C3=CC=CC=C3)C3=CC=CC=C3N(C)C2=O)[Si](C)(C)C)[Si](C)(C)C)=C1	3305.7	Standard non polar	33892256
N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea,2TMS,isomer #1	CC1=CC=CC(N(C(=O)N(C2N=C(C3=CC=CC=C3)C3=CC=CC=C3N(C)C2=O)[Si](C)(C)C)[Si](C)(C)C)=C1	4631.8	Standard polar	33892256
N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea,1TBDMS,isomer #1	CC1=CC=CC(NC(=O)N(C2N=C(C3=CC=CC=C3)C3=CC=CC=C3N(C)C2=O)[Si](C)(C)C(C)(C)C)=C1	3707.5	Semi standard non polar	33892256
N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea,1TBDMS,isomer #1	CC1=CC=CC(NC(=O)N(C2N=C(C3=CC=CC=C3)C3=CC=CC=C3N(C)C2=O)[Si](C)(C)C(C)(C)C)=C1	3508.1	Standard non polar	33892256
N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea,1TBDMS,isomer #1	CC1=CC=CC(NC(=O)N(C2N=C(C3=CC=CC=C3)C3=CC=CC=C3N(C)C2=O)[Si](C)(C)C(C)(C)C)=C1	5096.5	Standard polar	33892256
N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea,1TBDMS,isomer #2	CC1=CC=CC(N(C(=O)NC2N=C(C3=CC=CC=C3)C3=CC=CC=C3N(C)C2=O)[Si](C)(C)C(C)(C)C)=C1	3587.4	Semi standard non polar	33892256
N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea,1TBDMS,isomer #2	CC1=CC=CC(N(C(=O)NC2N=C(C3=CC=CC=C3)C3=CC=CC=C3N(C)C2=O)[Si](C)(C)C(C)(C)C)=C1	3540.3	Standard non polar	33892256
N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea,1TBDMS,isomer #2	CC1=CC=CC(N(C(=O)NC2N=C(C3=CC=CC=C3)C3=CC=CC=C3N(C)C2=O)[Si](C)(C)C(C)(C)C)=C1	4985.6	Standard polar	33892256
N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea,2TBDMS,isomer #1	CC1=CC=CC(N(C(=O)N(C2N=C(C3=CC=CC=C3)C3=CC=CC=C3N(C)C2=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3730.0	Semi standard non polar	33892256
N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea,2TBDMS,isomer #1	CC1=CC=CC(N(C(=O)N(C2N=C(C3=CC=CC=C3)C3=CC=CC=C3N(C)C2=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3715.2	Standard non polar	33892256
N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea,2TBDMS,isomer #1	CC1=CC=CC(N(C(=O)N(C2N=C(C3=CC=CC=C3)C3=CC=CC=C3N(C)C2=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	4645.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0925000000-26579f8c3862a2f8412c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea 10V, Positive-QTOF	splash10-0002-0039000000-3d0630439847be5d835d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea 20V, Positive-QTOF	splash10-0005-0192000000-79c6a49fd9e2af4a9a8b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea 40V, Positive-QTOF	splash10-052g-7971000000-f26982497f57d831c2fc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea 10V, Negative-QTOF	splash10-0002-0229000000-64ee1cdd9f573a1c7652	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea 20V, Negative-QTOF	splash10-0a4i-0941000000-02c8b9d02edc98e19133	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea 40V, Negative-QTOF	splash10-0a4i-2490000000-f7fc4f18cc38f08e66d0	2021-10-12	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

94692

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

104929

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 N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea (HMDB0244429)

MOL for HMDB0244429 (N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea)

3D MOL for HMDB0244429 (N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea)

3D SDF for HMDB0244429 (N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea)

3D-SDF for HMDB0244429 (N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea)

PDB for HMDB0244429 (N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea)

3D PDB for HMDB0244429 (N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea)

SMILES for HMDB0244429 (N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea)

INCHI for HMDB0244429 (N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea)

Structure for HMDB0244429 (N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea)

3D Structure for HMDB0244429 (N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra