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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:14:39 UTC

Update Date

2021-09-26 22:56:47 UTC

HMDB ID

HMDB0247234

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7-Aminodesmethylflunitrazepam

Description

7-amino-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-ol 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-amino-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-aminodesmethylflunitrazepam is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-Aminodesmethylflunitrazepam 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

HMDB0247234
     RDKit          3D
7-Aminodesmethylflunitrazepam
 32 34  0  0  0  0  0  0  0  0999 V2000
   -3.1245   -2.3953   -0.3423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023   -1.0986   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4454   -0.0908    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005    1.1660    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728    1.4378    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885    0.4069   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2575   -0.8686   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344    0.4798   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5057   -0.6353   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070   -0.6386   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325   -1.5944   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445   -2.6025    0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1874   -2.6252    1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402   -1.6408    0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0868   -1.7384    1.5484 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779    1.5635   -0.8881 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834    2.7940   -1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2713    3.3818   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292    4.7215    0.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734    2.8149    0.6150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0286   -3.1180    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843   -2.6103   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4926   -0.2871    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5344    1.9477    1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817   -1.5960   -0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269    0.1589   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7404   -1.5725   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1637   -3.3627    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9656   -3.4248    1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2308    2.6040   -2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566    3.4998   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065    4.9230    1.1479 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  2  0
  6  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  2  0
 14 15  1  0
  8 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
  7  2  1  0
 14  9  1  0
 20  5  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  4 24  1  0
  7 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 17 30  1  0
 17 31  1  0
 19 32  1  0
M  END

  Mrv1652306031607202D          

 20 22  0  0  0  0            999 V2000
    2.4760   -1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -0.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -1.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410   -0.9550    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    0.2691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.3508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    2.0210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    2.4825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  3  2  0  0  0  0
 11  7  1  0  0  0  0
 12  4  2  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13 11  2  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17  9  1  0  0  0  0
 18  8  1  0  0  0  0
 18 15  2  0  0  0  0
 19 13  1  0  0  0  0
 19 14  2  0  0  0  0
 20 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247234

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC2=C(C=C1)N=C(O)CN=C2C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C15H12FN3O/c16-12-4-2-1-3-10(12)15-11-7-9(17)5-6-13(11)19-14(20)8-18-15/h1-7H,8,17H2,(H,19,20)

> <INCHI_KEY>
IWZVUERQZJRRPL-UHFFFAOYSA-N

> <FORMULA>
C15H12FN3O

> <MOLECULAR_WEIGHT>
269.279

> <EXACT_MASS>
269.096440181

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
26.80277000026094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-amino-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-ol

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
2.1170464704791754

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.624903248060745

> <JCHEM_PKA_STRONGEST_BASIC>
2.7138178976727794

> <JCHEM_POLAR_SURFACE_AREA>
70.97

> <JCHEM_REFRACTIVITY>
77.56310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-amino-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247234
     RDKit          3D
7-Aminodesmethylflunitrazepam
 32 34  0  0  0  0  0  0  0  0999 V2000
   -3.1245   -2.3953   -0.3423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023   -1.0986   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4454   -0.0908    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005    1.1660    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728    1.4378    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885    0.4069   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2575   -0.8686   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344    0.4798   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5057   -0.6353   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070   -0.6386   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325   -1.5944   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445   -2.6025    0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1874   -2.6252    1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402   -1.6408    0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0868   -1.7384    1.5484 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779    1.5635   -0.8881 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834    2.7940   -1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2713    3.3818   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292    4.7215    0.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734    2.8149    0.6150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0286   -3.1180    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843   -2.6103   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4926   -0.2871    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5344    1.9477    1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817   -1.5960   -0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269    0.1589   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7404   -1.5725   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1637   -3.3627    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9656   -3.4248    1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2308    2.6040   -2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566    3.4998   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065    4.9230    1.1479 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  2  0
  6  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  2  0
 14 15  1  0
  8 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
  7  2  1  0
 14  9  1  0
 20  5  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  4 24  1  0
  7 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 17 30  1  0
 17 31  1  0
 19 32  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       4.622  -3.144   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.751  -4.192   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.965  -1.643   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.222  -3.738   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.907   2.812   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.241   3.582   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.241   0.502   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.948   2.042   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.907   1.272   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.436  -1.189   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.575   1.272   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.565  -2.237   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.575   2.812   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.280   3.430   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.779   0.312   0.000  0.00  0.00           C+0
HETATM   16  F   UNK     0       9.037  -1.783   0.000  0.00  0.00           F+0
HETATM   17  N   UNK     0       1.574   0.502   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       8.280   0.655   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       6.779   3.773   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       9.240   4.634   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1   10                                                       
CONECT    4    2   12                                                       
CONECT    5    6    9                                                       
CONECT    6    5   13                                                       
CONECT    7    9   11                                                       
CONECT    8   14   18                                                       
CONECT    9    5    7   17                                                  
CONECT   10    3   12   15                                                  
CONECT   11    7   13   15                                                  
CONECT   12    4   10   16                                                  
CONECT   13    6   11   19                                                  
CONECT   14    8   19   20                                                  
CONECT   15   10   11   18                                                  
CONECT   16   12                                                            
CONECT   17    9                                                            
CONECT   18    8   15                                                       
CONECT   19   13   14                                                       
CONECT   20   14                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0247234
HETATM    1  N1  UNL     1      -3.124  -2.395  -0.342  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.602  -1.099  -0.090  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.445  -0.091   0.393  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.900   1.166   0.632  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.573   1.438   0.410  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.788   0.407  -0.060  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.257  -0.869  -0.327  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.634   0.480  -0.325  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.506  -0.635  -0.064  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.807  -0.639  -0.604  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.733  -1.594  -0.272  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.444  -2.602   0.605  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.187  -2.625   1.149  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.240  -1.641   0.808  1.00  0.00           C  
HETATM   15  F1  UNL     1       0.087  -1.738   1.548  1.00  0.00           F  
HETATM   16  N2  UNL     1       1.178   1.564  -0.888  1.00  0.00           N  
HETATM   17  C14 UNL     1       0.483   2.794  -1.301  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.271   3.382  -0.149  1.00  0.00           C  
HETATM   19  O1  UNL     1       0.029   4.722   0.151  1.00  0.00           O  
HETATM   20  N3  UNL     1      -1.173   2.815   0.615  1.00  0.00           N  
HETATM   21  H1  UNL     1      -3.029  -3.118   0.397  1.00  0.00           H  
HETATM   22  H2  UNL     1      -3.584  -2.610  -1.233  1.00  0.00           H  
HETATM   23  H3  UNL     1      -4.493  -0.287   0.574  1.00  0.00           H  
HETATM   24  H4  UNL     1      -3.534   1.948   1.000  1.00  0.00           H  
HETATM   25  H5  UNL     1      -0.582  -1.596  -0.744  1.00  0.00           H  
HETATM   26  H6  UNL     1       3.027   0.159  -1.294  1.00  0.00           H  
HETATM   27  H7  UNL     1       4.740  -1.573  -0.709  1.00  0.00           H  
HETATM   28  H8  UNL     1       4.164  -3.363   0.873  1.00  0.00           H  
HETATM   29  H9  UNL     1       1.966  -3.425   1.841  1.00  0.00           H  
HETATM   30  H10 UNL     1      -0.231   2.604  -2.122  1.00  0.00           H  
HETATM   31  H11 UNL     1       1.257   3.500  -1.619  1.00  0.00           H  
HETATM   32  H12 UNL     1       0.107   4.923   1.148  1.00  0.00           H  
CONECT    1    2   21   22
CONECT    2    3    3    7
CONECT    3    4   23
CONECT    4    5    5   24
CONECT    5    6   20
CONECT    6    7    7    8
CONECT    7   25
CONECT    8    9   16   16
CONECT    9   10   10   14
CONECT   10   11   26
CONECT   11   12   12   27
CONECT   12   13   28
CONECT   13   14   14   29
CONECT   14   15
CONECT   16   17
CONECT   17   18   30   31
CONECT   18   19   20   20
CONECT   19   32
END

HMDB0247234
     RDKit          3D
7-Aminodesmethylflunitrazepam
 32 34  0  0  0  0  0  0  0  0999 V2000
   -3.1245   -2.3953   -0.3423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023   -1.0986   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4454   -0.0908    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005    1.1660    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728    1.4378    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7885    0.4069   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2575   -0.8686   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344    0.4798   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5057   -0.6353   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070   -0.6386   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325   -1.5944   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445   -2.6025    0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1874   -2.6252    1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402   -1.6408    0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0868   -1.7384    1.5484 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779    1.5635   -0.8881 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834    2.7940   -1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2713    3.3818   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0292    4.7215    0.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1734    2.8149    0.6150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0286   -3.1180    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843   -2.6103   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4926   -0.2871    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5344    1.9477    1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817   -1.5960   -0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269    0.1589   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7404   -1.5725   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1637   -3.3627    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9656   -3.4248    1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2308    2.6040   -2.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566    3.4998   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065    4.9230    1.1479 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  2  0
  6  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  2  0
 14 15  1  0
  8 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
  7  2  1  0
 14  9  1  0
 20  5  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  4 24  1  0
  7 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 17 30  1  0
 17 31  1  0
 19 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-Aminodesmethylflunitrazepam	MeSH
7-amino-Desmethylflunitrazepam	MeSH

Chemical Formula

C₁₅H₁₂FN₃O

Average Molecular Weight

269.279

Monoisotopic Molecular Weight

269.096440181

IUPAC Name

7-amino-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-ol

Traditional Name

7-amino-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-ol

CAS Registry Number

Not Available

SMILES

NC1=CC2=C(C=C1)N=C(O)CN=C2C1=CC=CC=C1F

InChI Identifier

InChI=1S/C15H12FN3O/c16-12-4-2-1-3-10(12)15-11-7-9(17)5-6-13(11)19-14(20)8-18-15/h1-7H,8,17H2,(H,19,20)

InChI Key

IWZVUERQZJRRPL-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
Halobenzene
Fluorobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Amino acid or derivatives
Lactam
Ketimine
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Organic nitrogen compound
Organohalogen compound
Imine
Organofluoride
Organonitrogen compound
Organooxygen compound
Primary amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
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	1.88	ALOGPS
logP	2.12	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.62	ChemAxon
pKa (Strongest Basic)	2.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.97 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	77.56 m³·mol⁻¹	ChemAxon
Polarizability	26.8 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]+	158.577	30932474
DeepCCS	[M-H]-	156.198	30932474
DeepCCS	[M-2H]-	189.084	30932474
DeepCCS	[M+Na]+	164.649	30932474
AllCCS	[M+H]+	161.2	32859911
AllCCS	[M+H-H2O]+	157.3	32859911
AllCCS	[M+NH4]+	164.8	32859911
AllCCS	[M+Na]+	165.8	32859911
AllCCS	[M-H]-	162.9	32859911
AllCCS	[M+Na-2H]-	162.3	32859911
AllCCS	[M+HCOO]-	161.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Aminodesmethylflunitrazepam	NC1=CC2=C(C=C1)N=C(O)CN=C2C1=CC=CC=C1F	3869.1	Standard polar	33892256
7-Aminodesmethylflunitrazepam	NC1=CC2=C(C=C1)N=C(O)CN=C2C1=CC=CC=C1F	2733.5	Standard non polar	33892256
7-Aminodesmethylflunitrazepam	NC1=CC2=C(C=C1)N=C(O)CN=C2C1=CC=CC=C1F	2676.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-Aminodesmethylflunitrazepam,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C2N=C(O[Si](C)(C)C)CN=C(C3=CC=CC=C3F)C2=C1	2516.4	Semi standard non polar	33892256
7-Aminodesmethylflunitrazepam,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C2N=C(O[Si](C)(C)C)CN=C(C3=CC=CC=C3F)C2=C1	2429.5	Standard non polar	33892256
7-Aminodesmethylflunitrazepam,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C2N=C(O[Si](C)(C)C)CN=C(C3=CC=CC=C3F)C2=C1	3658.5	Standard polar	33892256
7-Aminodesmethylflunitrazepam,2TMS,isomer #2	C[Si](C)(C)N(C1=CC=C2N=C(O)CN=C(C3=CC=CC=C3F)C2=C1)[Si](C)(C)C	2564.7	Semi standard non polar	33892256
7-Aminodesmethylflunitrazepam,2TMS,isomer #2	C[Si](C)(C)N(C1=CC=C2N=C(O)CN=C(C3=CC=CC=C3F)C2=C1)[Si](C)(C)C	2472.9	Standard non polar	33892256
7-Aminodesmethylflunitrazepam,2TMS,isomer #2	C[Si](C)(C)N(C1=CC=C2N=C(O)CN=C(C3=CC=CC=C3F)C2=C1)[Si](C)(C)C	3635.3	Standard polar	33892256
7-Aminodesmethylflunitrazepam,3TMS,isomer #1	C[Si](C)(C)OC1=NC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2C(C2=CC=CC=C2F)=NC1	2468.2	Semi standard non polar	33892256
7-Aminodesmethylflunitrazepam,3TMS,isomer #1	C[Si](C)(C)OC1=NC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2C(C2=CC=CC=C2F)=NC1	2524.1	Standard non polar	33892256
7-Aminodesmethylflunitrazepam,3TMS,isomer #1	C[Si](C)(C)OC1=NC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2C(C2=CC=CC=C2F)=NC1	3536.6	Standard polar	33892256
7-Aminodesmethylflunitrazepam,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C2N=C(O[Si](C)(C)C(C)(C)C)CN=C(C3=CC=CC=C3F)C2=C1	2832.4	Semi standard non polar	33892256
7-Aminodesmethylflunitrazepam,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C2N=C(O[Si](C)(C)C(C)(C)C)CN=C(C3=CC=CC=C3F)C2=C1	2797.0	Standard non polar	33892256
7-Aminodesmethylflunitrazepam,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C2N=C(O[Si](C)(C)C(C)(C)C)CN=C(C3=CC=CC=C3F)C2=C1	3770.6	Standard polar	33892256
7-Aminodesmethylflunitrazepam,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C2N=C(O)CN=C(C3=CC=CC=C3F)C2=C1)[Si](C)(C)C(C)(C)C	2862.8	Semi standard non polar	33892256
7-Aminodesmethylflunitrazepam,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C2N=C(O)CN=C(C3=CC=CC=C3F)C2=C1)[Si](C)(C)C(C)(C)C	2866.5	Standard non polar	33892256
7-Aminodesmethylflunitrazepam,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C2N=C(O)CN=C(C3=CC=CC=C3F)C2=C1)[Si](C)(C)C(C)(C)C	3712.6	Standard polar	33892256
7-Aminodesmethylflunitrazepam,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2C(C2=CC=CC=C2F)=NC1	2975.5	Semi standard non polar	33892256
7-Aminodesmethylflunitrazepam,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2C(C2=CC=CC=C2F)=NC1	3078.2	Standard non polar	33892256
7-Aminodesmethylflunitrazepam,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2C(C2=CC=CC=C2F)=NC1	3686.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Aminodesmethylflunitrazepam GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gvo-0190000000-dc6bc5617916d2f965b1	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Aminodesmethylflunitrazepam GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Aminodesmethylflunitrazepam GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Aminodesmethylflunitrazepam GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Aminodesmethylflunitrazepam GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Aminodesmethylflunitrazepam GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	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-Aminodesmethylflunitrazepam 10V, Positive-QTOF	splash10-0fk9-0190000000-632beea6726f19edaa9c	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Aminodesmethylflunitrazepam 20V, Positive-QTOF	splash10-0uk9-0090000000-ec52e1e35117f02011db	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Aminodesmethylflunitrazepam 40V, Positive-QTOF	splash10-052b-0930000000-713ecb1495c61fc4e32e	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Aminodesmethylflunitrazepam 10V, Negative-QTOF	splash10-014i-0090000000-82505a201a315273236e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Aminodesmethylflunitrazepam 20V, Negative-QTOF	splash10-014i-0090000000-cb55276fe4ed2baf9521	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Aminodesmethylflunitrazepam 40V, Negative-QTOF	splash10-0006-9240000000-daa56bf6904e8d9d9414	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Aminodesmethylflunitrazepam 10V, Positive-QTOF	splash10-00di-0090000000-b410f4d2c9db437dc6d6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Aminodesmethylflunitrazepam 20V, Positive-QTOF	splash10-00di-0090000000-b410f4d2c9db437dc6d6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Aminodesmethylflunitrazepam 40V, Positive-QTOF	splash10-0a73-0980000000-a9275c326e32531a999a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Aminodesmethylflunitrazepam 10V, Negative-QTOF	splash10-014i-0090000000-1249d5933263658cc40d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Aminodesmethylflunitrazepam 20V, Negative-QTOF	splash10-014j-1090000000-7f91d0c14d20b11e92ad	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Aminodesmethylflunitrazepam 40V, Negative-QTOF	splash10-000t-1590000000-cd5bdeda927f3f5e6aef	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

141082

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 7-Aminodesmethylflunitrazepam (HMDB0247234)

MOL for HMDB0247234 (7-Aminodesmethylflunitrazepam)

3D MOL for HMDB0247234 (7-Aminodesmethylflunitrazepam)

3D SDF for HMDB0247234 (7-Aminodesmethylflunitrazepam)

3D-SDF for HMDB0247234 (7-Aminodesmethylflunitrazepam)

PDB for HMDB0247234 (7-Aminodesmethylflunitrazepam)

3D PDB for HMDB0247234 (7-Aminodesmethylflunitrazepam)

SMILES for HMDB0247234 (7-Aminodesmethylflunitrazepam)

INCHI for HMDB0247234 (7-Aminodesmethylflunitrazepam)

Structure for HMDB0247234 (7-Aminodesmethylflunitrazepam)

3D Structure for HMDB0247234 (7-Aminodesmethylflunitrazepam)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra