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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:14:22 UTC

Update Date

2021-09-26 22:56:47 UTC

HMDB ID

HMDB0247229

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7-Acetamidonitrazepam

Description

7-Acetamidonitrazepam 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 7-Acetamidonitrazepam. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-acetamidonitrazepam is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-Acetamidonitrazepam 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

HMDB0247229
     RDKit          3D
7-Acetamidonitrazepam
 37 39  0  0  0  0  0  0  0  0999 V2000
    5.0699    1.8524   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416    0.6030    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8548   -0.4523    0.2916 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8513    0.7493   -0.0579 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457   -0.2843    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -1.5066    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403   -2.5249    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513   -2.2228    0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3293   -0.9827    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057   -0.0009   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643   -0.4953   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0426    0.8632   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561    1.7762    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640    3.1060    0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9208    3.5151    0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6382    2.6041   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281    1.3079   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536   -1.2620   -0.8741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675   -2.6555   -1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0165   -3.5277   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7308   -4.4976    0.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602   -3.3434    0.6573 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0567    2.1091   -1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6270    2.6337    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1011    1.6888    0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994    1.7329   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2964   -1.7710    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742   -3.4922    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    0.9151   -0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667    1.5135    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753    3.7726    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2441    4.5460    0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5639    2.8960   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8295    0.5951   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771   -2.7774   -2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4903   -2.9593   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916   -4.0242    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 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
 11 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 10  5  1  0
 17 12  1  0
 22  8  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
 10 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 19 35  1  0
 19 36  1  0
 22 37  1  0
M  END

  Mrv1652309112102142D          

 22 24  0  0  0  0            999 V2000
   -2.9808   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664   -0.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519   -1.6408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.1111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    0.5725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -1.5591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -2.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577   -3.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741   -3.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858   -4.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810   -3.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646   -2.7902    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247229

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N3O2/c1-11(21)19-13-7-8-15-14(9-13)17(18-10-16(22)20-15)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,21)(H,20,22)

> <INCHI_KEY>
JHTJXLGLYZQIGI-UHFFFAOYSA-N

> <FORMULA>
C17H15N3O2

> <MOLECULAR_WEIGHT>
293.326

> <EXACT_MASS>
293.116426735

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
31.025193881951125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-7-yl)acetamide

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.8456861896666668

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.856810774775873

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.39665126853155

> <JCHEM_PKA_STRONGEST_BASIC>
3.3278654835625305

> <JCHEM_POLAR_SURFACE_AREA>
70.56

> <JCHEM_REFRACTIVITY>
86.75420000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-7-yl)acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247229
     RDKit          3D
7-Acetamidonitrazepam
 37 39  0  0  0  0  0  0  0  0999 V2000
    5.0699    1.8524   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416    0.6030    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8548   -0.4523    0.2916 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8513    0.7493   -0.0579 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457   -0.2843    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -1.5066    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403   -2.5249    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513   -2.2228    0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3293   -0.9827    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057   -0.0009   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643   -0.4953   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0426    0.8632   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561    1.7762    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640    3.1060    0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9208    3.5151    0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6382    2.6041   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281    1.3079   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536   -1.2620   -0.8741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675   -2.6555   -1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0165   -3.5277   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7308   -4.4976    0.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602   -3.3434    0.6573 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0567    2.1091   -1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6270    2.6337    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1011    1.6888    0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994    1.7329   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2964   -1.7710    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742   -3.4922    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    0.9151   -0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667    1.5135    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753    3.7726    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2441    4.5460    0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5639    2.8960   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8295    0.5951   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771   -2.7774   -2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4903   -2.9593   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916   -4.0242    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 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
 11 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 10  5  1  0
 17 12  1  0
 22  8  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
 10 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 19 35  1  0
 19 36  1  0
 22 37  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      -5.564  -3.063   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.231  -2.293   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.231  -0.753   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -2.897  -3.063   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.563  -2.293   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.230  -3.063   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.104  -2.293   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.104  -0.753   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.230   0.017   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.563  -0.753   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.308   0.207   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.810  -0.135   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.770   1.069   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.478  -1.523   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       3.810  -2.910   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.308  -3.253   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.965  -4.754   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.094  -5.802   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.752  -7.303   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.280  -7.757   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.151  -6.710   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.494  -5.208   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    7   17                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0247229
HETATM    1  C1  UNL     1       5.070   1.852  -0.260  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.242   0.603   0.018  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.855  -0.452   0.292  1.00  0.00           O  
HETATM    4  N1  UNL     1       2.851   0.749  -0.058  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.946  -0.284   0.170  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.292  -1.507   0.664  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.340  -2.525   0.865  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.051  -2.223   0.539  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.329  -0.983   0.039  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.606  -0.001  -0.157  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.664  -0.495  -0.295  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.043   0.863  -0.006  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.356   1.776   0.706  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.764   3.106   0.854  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.921   3.515   0.250  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.638   2.604  -0.477  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.228   1.308  -0.614  1.00  0.00           C  
HETATM   18  N2  UNL     1      -2.554  -1.262  -0.874  1.00  0.00           N  
HETATM   19  C16 UNL     1      -2.468  -2.655  -1.289  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.016  -3.528  -0.149  1.00  0.00           C  
HETATM   21  O2  UNL     1      -2.731  -4.498   0.101  1.00  0.00           O  
HETATM   22  N3  UNL     1      -0.860  -3.343   0.657  1.00  0.00           N  
HETATM   23  H1  UNL     1       5.057   2.109  -1.316  1.00  0.00           H  
HETATM   24  H2  UNL     1       4.627   2.634   0.404  1.00  0.00           H  
HETATM   25  H3  UNL     1       6.101   1.689   0.108  1.00  0.00           H  
HETATM   26  H4  UNL     1       2.499   1.733  -0.307  1.00  0.00           H  
HETATM   27  H5  UNL     1       3.296  -1.771   0.938  1.00  0.00           H  
HETATM   28  H6  UNL     1       1.574  -3.492   1.249  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.304   0.915  -0.599  1.00  0.00           H  
HETATM   30  H8  UNL     1      -0.467   1.513   1.271  1.00  0.00           H  
HETATM   31  H9  UNL     1      -1.175   3.773   1.426  1.00  0.00           H  
HETATM   32  H10 UNL     1      -3.244   4.546   0.360  1.00  0.00           H  
HETATM   33  H11 UNL     1      -4.564   2.896  -0.969  1.00  0.00           H  
HETATM   34  H12 UNL     1      -3.830   0.595  -1.209  1.00  0.00           H  
HETATM   35  H13 UNL     1      -1.777  -2.777  -2.159  1.00  0.00           H  
HETATM   36  H14 UNL     1      -3.490  -2.959  -1.557  1.00  0.00           H  
HETATM   37  H15 UNL     1      -0.592  -4.024   1.383  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    3    4
CONECT    4    5   26
CONECT    5    6    6   10
CONECT    6    7   27
CONECT    7    8    8   28
CONECT    8    9   22
CONECT    9   10   10   11
CONECT   10   29
CONECT   11   12   18   18
CONECT   12   13   13   17
CONECT   13   14   30
CONECT   14   15   15   31
CONECT   15   16   32
CONECT   16   17   17   33
CONECT   17   34
CONECT   18   19
CONECT   19   20   35   36
CONECT   20   21   21   22
CONECT   22   37
END

HMDB0247229
     RDKit          3D
7-Acetamidonitrazepam
 37 39  0  0  0  0  0  0  0  0999 V2000
    5.0699    1.8524   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416    0.6030    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8548   -0.4523    0.2916 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8513    0.7493   -0.0579 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457   -0.2843    0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -1.5066    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403   -2.5249    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513   -2.2228    0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3293   -0.9827    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057   -0.0009   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643   -0.4953   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0426    0.8632   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561    1.7762    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640    3.1060    0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9208    3.5151    0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6382    2.6041   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281    1.3079   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536   -1.2620   -0.8741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675   -2.6555   -1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0165   -3.5277   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7308   -4.4976    0.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602   -3.3434    0.6573 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0567    2.1091   -1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6270    2.6337    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1011    1.6888    0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994    1.7329   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2964   -1.7710    0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742   -3.4922    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    0.9151   -0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667    1.5135    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753    3.7726    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2441    4.5460    0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5639    2.8960   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8295    0.5951   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771   -2.7774   -2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4903   -2.9593   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916   -4.0242    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 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
 11 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 10  5  1  0
 17 12  1  0
 22  8  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
 10 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 19 35  1  0
 19 36  1  0
 22 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(2-Hydroxy-5-phenyl-3H-1,4-benzodiazepin-7-yl)ethanimidate	HMDB
7-Acetylaminonitrazepam	HMDB

Chemical Formula

C₁₇H₁₅N₃O₂

Average Molecular Weight

293.326

Monoisotopic Molecular Weight

293.116426735

IUPAC Name

N-(2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-7-yl)acetamide

Traditional Name

N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-7-yl)acetamide

CAS Registry Number

Not Available

SMILES

CC(=O)NC1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C17H15N3O2/c1-11(21)19-13-7-8-15-14(9-13)17(18-10-16(22)20-15)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,21)(H,20,22)

InChI Key

JHTJXLGLYZQIGI-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-acetylarylamine
N-arylamide
Monocyclic benzene moiety
Benzenoid
Acetamide
Carboxamide group
Ketimine
Lactam
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Imine
Organic nitrogen compound
Organopnictogen compound
Organooxygen compound
Organic oxygen compound
Carbonyl group
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	1.8	ALOGPS
logP	1.85	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.4	ChemAxon
pKa (Strongest Basic)	3.33	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.56 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	86.75 m³·mol⁻¹	ChemAxon
Polarizability	31.03 Å³	ChemAxon
Number of Rings	3	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]+	164.061	30932474
DeepCCS	[M-H]-	161.703	30932474
DeepCCS	[M-2H]-	194.749	30932474
DeepCCS	[M+Na]+	170.154	30932474
AllCCS	[M+H]+	168.3	32859911
AllCCS	[M+H-H2O]+	164.7	32859911
AllCCS	[M+NH4]+	171.6	32859911
AllCCS	[M+Na]+	172.6	32859911
AllCCS	[M-H]-	172.7	32859911
AllCCS	[M+Na-2H]-	172.2	32859911
AllCCS	[M+HCOO]-	171.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Acetamidonitrazepam	CC(=O)NC1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1	4118.1	Standard polar	33892256
7-Acetamidonitrazepam	CC(=O)NC1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1	3282.4	Standard non polar	33892256
7-Acetamidonitrazepam	CC(=O)NC1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1	3147.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-Acetamidonitrazepam,1TMS,isomer #1	CC(=O)N(C1=CC=C2NC(=O)CN=C(C3=CC=CC=C3)C2=C1)[Si](C)(C)C	2793.2	Semi standard non polar	33892256
7-Acetamidonitrazepam,1TMS,isomer #1	CC(=O)N(C1=CC=C2NC(=O)CN=C(C3=CC=CC=C3)C2=C1)[Si](C)(C)C	2661.8	Standard non polar	33892256
7-Acetamidonitrazepam,1TMS,isomer #1	CC(=O)N(C1=CC=C2NC(=O)CN=C(C3=CC=CC=C3)C2=C1)[Si](C)(C)C	4331.8	Standard polar	33892256
7-Acetamidonitrazepam,1TMS,isomer #2	CC(=O)NC1=CC=C2C(=C1)C(C1=CC=CC=C1)=NCC(=O)N2[Si](C)(C)C	2822.0	Semi standard non polar	33892256
7-Acetamidonitrazepam,1TMS,isomer #2	CC(=O)NC1=CC=C2C(=C1)C(C1=CC=CC=C1)=NCC(=O)N2[Si](C)(C)C	2744.6	Standard non polar	33892256
7-Acetamidonitrazepam,1TMS,isomer #2	CC(=O)NC1=CC=C2C(=C1)C(C1=CC=CC=C1)=NCC(=O)N2[Si](C)(C)C	3957.9	Standard polar	33892256
7-Acetamidonitrazepam,2TMS,isomer #1	CC(=O)N(C1=CC=C2C(=C1)C(C1=CC=CC=C1)=NCC(=O)N2[Si](C)(C)C)[Si](C)(C)C	2580.0	Semi standard non polar	33892256
7-Acetamidonitrazepam,2TMS,isomer #1	CC(=O)N(C1=CC=C2C(=C1)C(C1=CC=CC=C1)=NCC(=O)N2[Si](C)(C)C)[Si](C)(C)C	2755.9	Standard non polar	33892256
7-Acetamidonitrazepam,2TMS,isomer #1	CC(=O)N(C1=CC=C2C(=C1)C(C1=CC=CC=C1)=NCC(=O)N2[Si](C)(C)C)[Si](C)(C)C	3629.5	Standard polar	33892256
7-Acetamidonitrazepam,1TBDMS,isomer #1	CC(=O)N(C1=CC=C2NC(=O)CN=C(C3=CC=CC=C3)C2=C1)[Si](C)(C)C(C)(C)C	3006.0	Semi standard non polar	33892256
7-Acetamidonitrazepam,1TBDMS,isomer #1	CC(=O)N(C1=CC=C2NC(=O)CN=C(C3=CC=CC=C3)C2=C1)[Si](C)(C)C(C)(C)C	2878.1	Standard non polar	33892256
7-Acetamidonitrazepam,1TBDMS,isomer #1	CC(=O)N(C1=CC=C2NC(=O)CN=C(C3=CC=CC=C3)C2=C1)[Si](C)(C)C(C)(C)C	4386.2	Standard polar	33892256
7-Acetamidonitrazepam,1TBDMS,isomer #2	CC(=O)NC1=CC=C2C(=C1)C(C1=CC=CC=C1)=NCC(=O)N2[Si](C)(C)C(C)(C)C	3122.8	Semi standard non polar	33892256
7-Acetamidonitrazepam,1TBDMS,isomer #2	CC(=O)NC1=CC=C2C(=C1)C(C1=CC=CC=C1)=NCC(=O)N2[Si](C)(C)C(C)(C)C	2952.4	Standard non polar	33892256
7-Acetamidonitrazepam,1TBDMS,isomer #2	CC(=O)NC1=CC=C2C(=C1)C(C1=CC=CC=C1)=NCC(=O)N2[Si](C)(C)C(C)(C)C	4001.6	Standard polar	33892256
7-Acetamidonitrazepam,2TBDMS,isomer #1	CC(=O)N(C1=CC=C2C(=C1)C(C1=CC=CC=C1)=NCC(=O)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3028.9	Semi standard non polar	33892256
7-Acetamidonitrazepam,2TBDMS,isomer #1	CC(=O)N(C1=CC=C2C(=C1)C(C1=CC=CC=C1)=NCC(=O)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3201.2	Standard non polar	33892256
7-Acetamidonitrazepam,2TBDMS,isomer #1	CC(=O)N(C1=CC=C2C(=C1)C(C1=CC=CC=C1)=NCC(=O)N2[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3736.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Acetamidonitrazepam GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ukc-2390000000-529d5e967c3674d8f1ee	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Acetamidonitrazepam 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 - 7-Acetamidonitrazepam 10V, Positive-QTOF	splash10-0006-0090000000-7330916e5c2b36b53122	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Acetamidonitrazepam 20V, Positive-QTOF	splash10-0006-0090000000-e91a9bb7588e7df4da96	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Acetamidonitrazepam 40V, Positive-QTOF	splash10-0kui-0390000000-aab57b1dc68bc33e7eff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Acetamidonitrazepam 10V, Negative-QTOF	splash10-0f6x-0090000000-f2a44e16377b7472bc10	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Acetamidonitrazepam 20V, Negative-QTOF	splash10-0006-1090000000-c073a3e2b90e5b8c2366	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Acetamidonitrazepam 40V, Negative-QTOF	splash10-00ec-2190000000-0e2ed80c33f628bc094a	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

86831

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

96190

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 7-Acetamidonitrazepam (HMDB0247229)

MOL for HMDB0247229 (7-Acetamidonitrazepam)

3D MOL for HMDB0247229 (7-Acetamidonitrazepam)

3D SDF for HMDB0247229 (7-Acetamidonitrazepam)

3D-SDF for HMDB0247229 (7-Acetamidonitrazepam)

PDB for HMDB0247229 (7-Acetamidonitrazepam)

3D PDB for HMDB0247229 (7-Acetamidonitrazepam)

SMILES for HMDB0247229 (7-Acetamidonitrazepam)

INCHI for HMDB0247229 (7-Acetamidonitrazepam)

Structure for HMDB0247229 (7-Acetamidonitrazepam)

3D Structure for HMDB0247229 (7-Acetamidonitrazepam)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra