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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:25:53 UTC

Update Date

2021-09-26 23:08:05 UTC

HMDB ID

HMDB0254237

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide

Description

N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Based on a literature review very few articles have been published on N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[(6r)-6-(dimethylamino)-6,7,8,9-tetrahydro-5h-carbazol-3-yl]-4-fluorobenzamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide 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


  Mrv1652309112115262D          

 26 29  0  0  0  0            999 V2000
    5.0645    1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.6387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966    1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    0.6825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556    1.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076    2.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527    3.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457    3.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937    2.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4047    3.9195    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END

HMDB0254237
     RDKit          3D
N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide
 48 51  0  0  0  0  0  0  0  0999 V2000
   -3.9182    0.5124   -2.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3353   -0.4928   -1.8769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7970   -0.5900   -1.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0169   -0.0639   -0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4711   -1.1401    0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1684   -0.6584    1.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738   -0.6554    1.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7934   -1.0232    2.8886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324   -0.8053    2.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107   -1.0016    3.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582   -0.6565    2.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187   -0.1257    1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343    0.2358    0.2636 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812    0.1372    0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6267   -0.3224    1.7181 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3688    0.5442   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6558    0.5236    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7466    0.8954   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5268    1.2930   -1.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6029    1.6518   -2.6168 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2462    1.3197   -2.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498    0.9465   -1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300    0.0568    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -0.2748    1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9613   -0.1854    0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845    0.3248   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7991    1.5146   -2.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9791    0.1917   -3.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6880    0.5845   -3.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0990   -1.6420   -2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1679   -0.0847   -2.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2868   -0.0413   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6527    0.8284   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5413   -1.3036    0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9128   -2.0901    0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6258   -1.3550    2.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5176    0.3890    1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0176   -1.4229    3.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7878   -1.4181    4.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184   -0.8269    2.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    0.6381   -0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8844    0.2091    1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7176    0.8554   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1049    1.6406   -3.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1635    0.9880   -2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4251    0.4751   -0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850    1.4475   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384   -0.0230   -1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 12 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26  4  1  0
 25  7  2  0
 24  9  1  0
 22 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 17 42  1  0
 18 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 26 47  1  0
 26 48  1  0
M  END


  Mrv1652309112115262D          

 26 29  0  0  0  0            999 V2000
    5.0645    1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.6387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966    1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    0.6825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5556    1.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076    2.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527    3.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457    3.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937    2.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4047    3.9195    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254237

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C1CCC2=C(C1)C1=C(N2)C=CC(NC(=O)C2=CC=C(F)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22FN3O/c1-25(2)16-8-10-20-18(12-16)17-11-15(7-9-19(17)24-20)23-21(26)13-3-5-14(22)6-4-13/h3-7,9,11,16,24H,8,10,12H2,1-2H3,(H,23,26)

> <INCHI_KEY>
GKWHICIUSVVNGX-UHFFFAOYSA-N

> <FORMULA>
C21H22FN3O

> <MOLECULAR_WEIGHT>
351.425

> <EXACT_MASS>
351.174690503

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.29206743533997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[3-(dimethylamino)-2,3,4,9-tetrahydro-1H-carbazol-6-yl]-4-fluorobenzamide

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
3.8449704280000008

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.436321796368482

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.01710907710591

> <JCHEM_PKA_STRONGEST_BASIC>
9.955961941338176

> <JCHEM_POLAR_SURFACE_AREA>
48.13

> <JCHEM_REFRACTIVITY>
103.80439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254237
     RDKit          3D
N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide
 48 51  0  0  0  0  0  0  0  0999 V2000
   -3.9182    0.5124   -2.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3353   -0.4928   -1.8769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7970   -0.5900   -1.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0169   -0.0639   -0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4711   -1.1401    0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1684   -0.6584    1.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738   -0.6554    1.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7934   -1.0232    2.8886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324   -0.8053    2.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107   -1.0016    3.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582   -0.6565    2.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187   -0.1257    1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343    0.2358    0.2636 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812    0.1372    0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6267   -0.3224    1.7181 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3688    0.5442   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6558    0.5236    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7466    0.8954   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5268    1.2930   -1.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6029    1.6518   -2.6168 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2462    1.3197   -2.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498    0.9465   -1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300    0.0568    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -0.2748    1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9613   -0.1854    0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845    0.3248   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7991    1.5146   -2.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9791    0.1917   -3.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6880    0.5845   -3.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0990   -1.6420   -2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1679   -0.0847   -2.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2868   -0.0413   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6527    0.8284   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5413   -1.3036    0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9128   -2.0901    0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6258   -1.3550    2.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5176    0.3890    1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0176   -1.4229    3.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7878   -1.4181    4.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184   -0.8269    2.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    0.6381   -0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8844    0.2091    1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7176    0.8554   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1049    1.6406   -3.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1635    0.9880   -2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4251    0.4751   -0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850    1.4475   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384   -0.0230   -1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 12 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26  4  1  0
 25  7  2  0
 24  9  1  0
 22 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 17 42  1  0
 18 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 26 47  1  0
 26 48  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       9.454   2.739   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       7.947   3.059   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       7.471   4.524   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.393   0.450   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.410   2.235   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       3.610  -1.280   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -0.727   3.059   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -2.234   2.739   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.709   1.274   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.264   3.883   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.770   3.563   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.801   4.707   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.325   6.172   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.819   6.492   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.788   5.348   0.000  0.00  0.00           C+0
HETATM   26  F   UNK     0      -6.355   7.316   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   10                                                       
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0254237
HETATM    1  C1  UNL     1      -3.918   0.512  -2.836  1.00  0.00           C  
HETATM    2  N1  UNL     1      -4.335  -0.493  -1.877  1.00  0.00           N  
HETATM    3  C2  UNL     1      -5.797  -0.590  -1.956  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.017  -0.064  -0.506  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.471  -1.140   0.423  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.168  -0.658   1.848  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.674  -0.655   1.953  1.00  0.00           C  
HETATM    8  N2  UNL     1      -1.793  -1.023   2.889  1.00  0.00           N  
HETATM    9  C7  UNL     1      -0.532  -0.805   2.467  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.711  -1.002   3.025  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.858  -0.657   2.294  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.819  -0.126   1.035  1.00  0.00           C  
HETATM   13  N3  UNL     1       2.934   0.236   0.264  1.00  0.00           N  
HETATM   14  C11 UNL     1       4.281   0.137   0.600  1.00  0.00           C  
HETATM   15  O1  UNL     1       4.627  -0.322   1.718  1.00  0.00           O  
HETATM   16  C12 UNL     1       5.369   0.544  -0.283  1.00  0.00           C  
HETATM   17  C13 UNL     1       6.656   0.524   0.193  1.00  0.00           C  
HETATM   18  C14 UNL     1       7.747   0.895  -0.589  1.00  0.00           C  
HETATM   19  C15 UNL     1       7.527   1.293  -1.870  1.00  0.00           C  
HETATM   20  F1  UNL     1       8.603   1.652  -2.617  1.00  0.00           F  
HETATM   21  C16 UNL     1       6.246   1.320  -2.362  1.00  0.00           C  
HETATM   22  C17 UNL     1       5.150   0.946  -1.578  1.00  0.00           C  
HETATM   23  C18 UNL     1       0.530   0.057   0.507  1.00  0.00           C  
HETATM   24  C19 UNL     1      -0.619  -0.275   1.206  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.961  -0.185   0.894  1.00  0.00           C  
HETATM   26  C21 UNL     1      -2.584   0.325  -0.360  1.00  0.00           C  
HETATM   27  H1  UNL     1      -3.799   1.515  -2.391  1.00  0.00           H  
HETATM   28  H2  UNL     1      -2.979   0.192  -3.372  1.00  0.00           H  
HETATM   29  H3  UNL     1      -4.688   0.585  -3.632  1.00  0.00           H  
HETATM   30  H4  UNL     1      -6.099  -1.642  -2.019  1.00  0.00           H  
HETATM   31  H5  UNL     1      -6.168  -0.085  -2.894  1.00  0.00           H  
HETATM   32  H6  UNL     1      -6.287  -0.041  -1.126  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.653   0.828  -0.328  1.00  0.00           H  
HETATM   34  H8  UNL     1      -5.541  -1.304   0.293  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.913  -2.090   0.281  1.00  0.00           H  
HETATM   36  H10 UNL     1      -4.626  -1.355   2.549  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.518   0.389   1.963  1.00  0.00           H  
HETATM   38  H12 UNL     1      -2.018  -1.423   3.818  1.00  0.00           H  
HETATM   39  H13 UNL     1       0.788  -1.418   4.016  1.00  0.00           H  
HETATM   40  H14 UNL     1       2.818  -0.827   2.769  1.00  0.00           H  
HETATM   41  H15 UNL     1       2.724   0.638  -0.703  1.00  0.00           H  
HETATM   42  H16 UNL     1       6.884   0.209   1.224  1.00  0.00           H  
HETATM   43  H17 UNL     1       8.718   0.855  -0.156  1.00  0.00           H  
HETATM   44  H18 UNL     1       6.105   1.641  -3.384  1.00  0.00           H  
HETATM   45  H19 UNL     1       4.164   0.988  -2.024  1.00  0.00           H  
HETATM   46  H20 UNL     1       0.425   0.475  -0.491  1.00  0.00           H  
HETATM   47  H21 UNL     1      -2.485   1.447  -0.378  1.00  0.00           H  
HETATM   48  H22 UNL     1      -2.038  -0.023  -1.268  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4
CONECT    3   30   31   32
CONECT    4    5   26   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8   25   25
CONECT    8    9   38
CONECT    9   10   10   24
CONECT   10   11   39
CONECT   11   12   12   40
CONECT   12   13   23
CONECT   13   14   41
CONECT   14   15   15   16
CONECT   16   17   17   22
CONECT   17   18   42
CONECT   18   19   19   43
CONECT   19   20   21
CONECT   21   22   22   44
CONECT   22   45
CONECT   23   24   24   46
CONECT   24   25
CONECT   25   26
CONECT   26   47   48
END

HMDB0254237
     RDKit          3D
N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide
 48 51  0  0  0  0  0  0  0  0999 V2000
   -3.9182    0.5124   -2.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3353   -0.4928   -1.8769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7970   -0.5900   -1.9555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0169   -0.0639   -0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4711   -1.1401    0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1684   -0.6584    1.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738   -0.6554    1.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7934   -1.0232    2.8886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324   -0.8053    2.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107   -1.0016    3.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582   -0.6565    2.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187   -0.1257    1.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343    0.2358    0.2636 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812    0.1372    0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6267   -0.3224    1.7181 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3688    0.5442   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6558    0.5236    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7466    0.8954   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5268    1.2930   -1.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6029    1.6518   -2.6168 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2462    1.3197   -2.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498    0.9465   -1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300    0.0568    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -0.2748    1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9613   -0.1854    0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845    0.3248   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7991    1.5146   -2.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9791    0.1917   -3.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6880    0.5845   -3.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0990   -1.6420   -2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1679   -0.0847   -2.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2868   -0.0413   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6527    0.8284   -0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5413   -1.3036    0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9128   -2.0901    0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6258   -1.3550    2.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5176    0.3890    1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0176   -1.4229    3.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7878   -1.4181    4.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184   -0.8269    2.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    0.6381   -0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8844    0.2091    1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7176    0.8554   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1049    1.6406   -3.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1635    0.9880   -2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4251    0.4751   -0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850    1.4475   -0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384   -0.0230   -1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 12 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26  4  1  0
 25  7  2  0
 24  9  1  0
 22 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 17 42  1  0
 18 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 26 47  1  0
 26 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂FN₃O

Average Molecular Weight

351.425

Monoisotopic Molecular Weight

351.174690503

IUPAC Name

N-[3-(dimethylamino)-2,3,4,9-tetrahydro-1H-carbazol-6-yl]-4-fluorobenzamide

Traditional Name

N-[6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide

CAS Registry Number

Not Available

SMILES

CN(C)C1CCC2=C(C1)C1=C(N2)C=CC(NC(=O)C2=CC=C(F)C=C2)=C1

InChI Identifier

InChI=1S/C21H22FN3O/c1-25(2)16-8-10-20-18(12-16)17-11-15(7-9-19(17)24-20)23-21(26)13-3-5-14(22)6-4-13/h3-7,9,11,16,24H,8,10,12H2,1-2H3,(H,23,26)

InChI Key

GKWHICIUSVVNGX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
4-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
3-alkylindole
Benzamide
Benzoic acid or derivatives
Indole
Benzoyl
Aralkylamine
Fluorobenzene
Halobenzene
Benzenoid
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Pyrrole
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Azacycle
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Amine
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organohalogen compound
Organofluoride
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	4.15	ALOGPS
logP	3.84	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	13.02	ChemAxon
pKa (Strongest Basic)	9.96	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	48.13 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	103.8 m³·mol⁻¹	ChemAxon
Polarizability	39.29 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]+	193.397	30932474
DeepCCS	[M-H]-	191.039	30932474
DeepCCS	[M-2H]-	225.086	30932474
DeepCCS	[M+Na]+	200.314	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.1034 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.08 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1519.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	213.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	131.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	133.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	330.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	403.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	577.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	867.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	345.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1233.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	293.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	285.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	350.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	366.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	25.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide	CN(C)C1CCC2=C(C1)C1=C(N2)C=CC(NC(=O)C2=CC=C(F)C=C2)=C1	4421.7	Standard polar	33892256
N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide	CN(C)C1CCC2=C(C1)C1=C(N2)C=CC(NC(=O)C2=CC=C(F)C=C2)=C1	3325.2	Standard non polar	33892256
N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide	CN(C)C1CCC2=C(C1)C1=C(N2)C=CC(NC(=O)C2=CC=C(F)C=C2)=C1	3534.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide,1TMS,isomer #1	CN(C)C1CCC2=C(C1)C1=CC(NC(=O)C3=CC=C(F)C=C3)=CC=C1N2[Si](C)(C)C	3272.7	Semi standard non polar	33892256
N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide,1TMS,isomer #1	CN(C)C1CCC2=C(C1)C1=CC(NC(=O)C3=CC=C(F)C=C3)=CC=C1N2[Si](C)(C)C	3008.4	Standard non polar	33892256
N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide,1TMS,isomer #1	CN(C)C1CCC2=C(C1)C1=CC(NC(=O)C3=CC=C(F)C=C3)=CC=C1N2[Si](C)(C)C	3638.0	Standard polar	33892256
N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide,1TMS,isomer #2	CN(C)C1CCC2=C(C1)C1=CC(N(C(=O)C3=CC=C(F)C=C3)[Si](C)(C)C)=CC=C1[NH]2	3050.6	Semi standard non polar	33892256
N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide,1TMS,isomer #2	CN(C)C1CCC2=C(C1)C1=CC(N(C(=O)C3=CC=C(F)C=C3)[Si](C)(C)C)=CC=C1[NH]2	3025.4	Standard non polar	33892256
N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide,1TMS,isomer #2	CN(C)C1CCC2=C(C1)C1=CC(N(C(=O)C3=CC=C(F)C=C3)[Si](C)(C)C)=CC=C1[NH]2	3683.8	Standard polar	33892256
N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide,2TMS,isomer #1	CN(C)C1CCC2=C(C1)C1=CC(N(C(=O)C3=CC=C(F)C=C3)[Si](C)(C)C)=CC=C1N2[Si](C)(C)C	3038.2	Semi standard non polar	33892256
N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide,2TMS,isomer #1	CN(C)C1CCC2=C(C1)C1=CC(N(C(=O)C3=CC=C(F)C=C3)[Si](C)(C)C)=CC=C1N2[Si](C)(C)C	2979.2	Standard non polar	33892256
N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide,2TMS,isomer #1	CN(C)C1CCC2=C(C1)C1=CC(N(C(=O)C3=CC=C(F)C=C3)[Si](C)(C)C)=CC=C1N2[Si](C)(C)C	3400.7	Standard polar	33892256
N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide,1TBDMS,isomer #1	CN(C)C1CCC2=C(C1)C1=CC(NC(=O)C3=CC=C(F)C=C3)=CC=C1N2[Si](C)(C)C(C)(C)C	3478.0	Semi standard non polar	33892256
N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide,1TBDMS,isomer #1	CN(C)C1CCC2=C(C1)C1=CC(NC(=O)C3=CC=C(F)C=C3)=CC=C1N2[Si](C)(C)C(C)(C)C	3223.1	Standard non polar	33892256
N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide,1TBDMS,isomer #1	CN(C)C1CCC2=C(C1)C1=CC(NC(=O)C3=CC=C(F)C=C3)=CC=C1N2[Si](C)(C)C(C)(C)C	3718.8	Standard polar	33892256
N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide,1TBDMS,isomer #2	CN(C)C1CCC2=C(C1)C1=CC(N(C(=O)C3=CC=C(F)C=C3)[Si](C)(C)C(C)(C)C)=CC=C1[NH]2	3309.4	Semi standard non polar	33892256
N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide,1TBDMS,isomer #2	CN(C)C1CCC2=C(C1)C1=CC(N(C(=O)C3=CC=C(F)C=C3)[Si](C)(C)C(C)(C)C)=CC=C1[NH]2	3232.8	Standard non polar	33892256
N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide,1TBDMS,isomer #2	CN(C)C1CCC2=C(C1)C1=CC(N(C(=O)C3=CC=C(F)C=C3)[Si](C)(C)C(C)(C)C)=CC=C1[NH]2	3767.9	Standard polar	33892256
N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide,2TBDMS,isomer #1	CN(C)C1CCC2=C(C1)C1=CC(N(C(=O)C3=CC=C(F)C=C3)[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C	3447.1	Semi standard non polar	33892256
N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide,2TBDMS,isomer #1	CN(C)C1CCC2=C(C1)C1=CC(N(C(=O)C3=CC=C(F)C=C3)[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C	3369.7	Standard non polar	33892256
N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide,2TBDMS,isomer #1	CN(C)C1CCC2=C(C1)C1=CC(N(C(=O)C3=CC=C(F)C=C3)[Si](C)(C)C(C)(C)C)=CC=C1N2[Si](C)(C)C(C)(C)C	3565.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-2934000000-16c6bd3310137f0772cd	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

13915146

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18971832

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-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide (HMDB0254237)

MOL for HMDB0254237 (N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide)

3D MOL for HMDB0254237 (N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide)

3D SDF for HMDB0254237 (N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide)

3D-SDF for HMDB0254237 (N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide)

PDB for HMDB0254237 (N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide)

3D PDB for HMDB0254237 (N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide)

SMILES for HMDB0254237 (N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide)

INCHI for HMDB0254237 (N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide)

Structure for HMDB0254237 (N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide)

3D Structure for HMDB0254237 (N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra