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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:40:53 UTC

Update Date

2019-07-23 06:35:06 UTC

HMDB ID

HMDB0041819

Secondary Accession Numbers

HMDB41819

Metabolite Identification

Common Name

7-Aminonitrazepam

Description

7-Aminonitrazepam 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 a significant number of articles have been published on 7-Aminonitrazepam.

Structure

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

HMDB0041819
     RDKit          3D
7-Aminonitrazepam
 32 34  0  0  0  0  0  0  0  0999 V2000
   -0.9051   -3.5787   -1.2807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734   -2.3615   -0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5180   -2.2050   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9274   -1.0272    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0706    0.0298    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8126   -0.1156    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152   -1.2805   -0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134    0.9004   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    0.4850    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9569   -0.7620    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3108   -1.1453    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2796   -0.2421    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815    1.0216   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857    1.4220   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153    2.1857   -0.1966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333    2.7820   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2569    2.4576    0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8646    3.5129    1.3855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5860    1.2578    1.1512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364   -4.2556   -0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2124   -3.7671   -2.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061   -3.0499   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8882   -0.9321    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463   -1.3076   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570   -1.5415    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697   -2.1325    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349   -0.4752    0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405    1.7603   -0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    2.3955   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237    3.8527   -0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7460    2.3205   -1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8167    3.7957    1.2337 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
  8 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
  7  2  1  0
 14  9  1  0
 19  5  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  7 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 16 30  1  0
 16 31  1  0
 18 32  1  0
M  END

  Mrv0541 09131211402D          

 19 21  0  0  0  0            999 V2000
    3.0808   -2.2457    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
    2.4760   -1.6845    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
    2.6596   -0.8802    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
    3.4479   -0.6370    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
    2.9865    0.6816    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
    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
  5  3  2  0  0  0  0
  7  6  2  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 17  9  1  0  0  0  0
 17 15  2  0  0  0  0
 18 13  1  0  0  0  0
 18 14  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041819

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H13N3O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9,16H2,(H,18,19)

> <INCHI_KEY>
OYOUQHVDCKOOAL-UHFFFAOYSA-N

> <FORMULA>
C15H13N3O

> <MOLECULAR_WEIGHT>
251.2832

> <EXACT_MASS>
251.105862053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
26.75786950857748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-amino-5-phenyl-3H-1,4-benzodiazepin-2-ol

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
-0.12985772974567017

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.857899579731109

> <JCHEM_PKA_STRONGEST_BASIC>
9.193240075645052

> <JCHEM_POLAR_SURFACE_AREA>
70.97

> <JCHEM_REFRACTIVITY>
77.34670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-amino-5-phenyl-3H-1,4-benzodiazepin-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041819
     RDKit          3D
7-Aminonitrazepam
 32 34  0  0  0  0  0  0  0  0999 V2000
   -0.9051   -3.5787   -1.2807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734   -2.3615   -0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5180   -2.2050   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9274   -1.0272    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0706    0.0298    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8126   -0.1156    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152   -1.2805   -0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134    0.9004   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    0.4850    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9569   -0.7620    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3108   -1.1453    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2796   -0.2421    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815    1.0216   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857    1.4220   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153    2.1857   -0.1966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333    2.7820   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2569    2.4576    0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8646    3.5129    1.3855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5860    1.2578    1.1512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364   -4.2556   -0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2124   -3.7671   -2.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061   -3.0499   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8882   -0.9321    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463   -1.3076   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570   -1.5415    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697   -2.1325    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349   -0.4752    0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405    1.7603   -0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    2.3955   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237    3.8527   -0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7460    2.3205   -1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8167    3.7957    1.2337 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
  8 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
  7  2  1  0
 14  9  1  0
 19  5  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  7 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 16 30  1  0
 16 31  1  0
 18 32  1  0
M  END

HEADER    PROTEIN                                 13-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-12         0                                  
HETATM    1  C   UNK     0       5.751  -4.192   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.222  -3.738   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.622  -3.144   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.565  -2.237   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.965  -1.643   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.907   2.812   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.241   3.582   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.241   0.502   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.948   2.042   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       2.907   1.272   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.575   1.272   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  N   UNK     0       1.574   0.502   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       8.280   0.655   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       6.779   3.773   0.000  0.00  0.00           N+0
HETATM   19  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    5                                                       
CONECT    4    2   10                                                       
CONECT    5    3   10                                                       
CONECT    6    7   11                                                       
CONECT    7    6   13                                                       
CONECT    8   11   12                                                       
CONECT    9   14   17                                                       
CONECT   10    4    5   15                                                  
CONECT   11    6    8   16                                                  
CONECT   12    8   13   15                                                  
CONECT   13    7   12   18                                                  
CONECT   14    9   18   19                                                  
CONECT   15   10   12   17                                                  
CONECT   16   11                                                            
CONECT   17    9   15                                                       
CONECT   18   13   14                                                       
CONECT   19   14                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0041819
HETATM    1  N1  UNL     1      -0.905  -3.579  -1.281  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.273  -2.361  -0.664  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.518  -2.205  -0.075  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.927  -1.027   0.548  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.071   0.030   0.588  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.813  -0.116   0.004  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.415  -1.280  -0.615  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.213   0.900  -0.007  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.577   0.485   0.170  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.957  -0.762   0.545  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.311  -1.145   0.613  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.280  -0.242   0.297  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.881   1.022  -0.079  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.586   1.422  -0.156  1.00  0.00           C  
HETATM   15  N2  UNL     1      -0.015   2.186  -0.197  1.00  0.00           N  
HETATM   16  C14 UNL     1      -1.333   2.782  -0.413  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.257   2.458   0.705  1.00  0.00           C  
HETATM   18  O1  UNL     1      -2.865   3.513   1.386  1.00  0.00           O  
HETATM   19  N3  UNL     1      -2.586   1.258   1.151  1.00  0.00           N  
HETATM   20  H1  UNL     1      -0.336  -4.256  -0.758  1.00  0.00           H  
HETATM   21  H2  UNL     1      -1.212  -3.767  -2.242  1.00  0.00           H  
HETATM   22  H3  UNL     1      -3.206  -3.050  -0.104  1.00  0.00           H  
HETATM   23  H4  UNL     1      -3.888  -0.932   0.992  1.00  0.00           H  
HETATM   24  H5  UNL     1       0.546  -1.308  -1.111  1.00  0.00           H  
HETATM   25  H6  UNL     1       1.257  -1.541   0.893  1.00  0.00           H  
HETATM   26  H7  UNL     1       3.570  -2.132   0.908  1.00  0.00           H  
HETATM   27  H8  UNL     1       5.335  -0.475   0.329  1.00  0.00           H  
HETATM   28  H9  UNL     1       4.641   1.760  -0.335  1.00  0.00           H  
HETATM   29  H10 UNL     1       2.255   2.395  -0.445  1.00  0.00           H  
HETATM   30  H11 UNL     1      -1.224   3.853  -0.556  1.00  0.00           H  
HETATM   31  H12 UNL     1      -1.746   2.320  -1.325  1.00  0.00           H  
HETATM   32  H13 UNL     1      -3.817   3.796   1.234  1.00  0.00           H  
CONECT    1    2   20   21
CONECT    2    3    3    7
CONECT    3    4   22
CONECT    4    5    5   23
CONECT    5    6   19
CONECT    6    7    7    8
CONECT    7   24
CONECT    8    9   15   15
CONECT    9   10   10   14
CONECT   10   11   25
CONECT   11   12   12   26
CONECT   12   13   27
CONECT   13   14   14   28
CONECT   14   29
CONECT   15   16
CONECT   16   17   30   31
CONECT   17   18   19   19
CONECT   18   32
END

HMDB0041819
     RDKit          3D
7-Aminonitrazepam
 32 34  0  0  0  0  0  0  0  0999 V2000
   -0.9051   -3.5787   -1.2807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734   -2.3615   -0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5180   -2.2050   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9274   -1.0272    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0706    0.0298    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8126   -0.1156    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152   -1.2805   -0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2134    0.9004   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    0.4850    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9569   -0.7620    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3108   -1.1453    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2796   -0.2421    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815    1.0216   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857    1.4220   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153    2.1857   -0.1966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333    2.7820   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2569    2.4576    0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8646    3.5129    1.3855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5860    1.2578    1.1512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364   -4.2556   -0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2124   -3.7671   -2.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061   -3.0499   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8882   -0.9321    0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463   -1.3076   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570   -1.5415    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697   -2.1325    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349   -0.4752    0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405    1.7603   -0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    2.3955   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237    3.8527   -0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7460    2.3205   -1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8167    3.7957    1.2337 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
  8 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
  7  2  1  0
 14  9  1  0
 19  5  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  4 23  1  0
  7 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 16 30  1  0
 16 31  1  0
 18 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
7-Aminonitrazepam	MeSH

Chemical Formula

C₁₅H₁₃N₃O

Average Molecular Weight

251.2832

Monoisotopic Molecular Weight

251.105862053

IUPAC Name

7-amino-5-phenyl-3H-1,4-benzodiazepin-2-ol

Traditional Name

7-amino-5-phenyl-3H-1,4-benzodiazepin-2-ol

CAS Registry Number

4928-02-3

SMILES

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

InChI Identifier

InChI=1S/C15H13N3O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9,16H2,(H,18,19)

InChI Key

OYOUQHVDCKOOAL-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
Monocyclic benzene moiety
Benzenoid
Amino acid or derivatives
Carboxamide group
Ketimine
Lactam
Secondary carboxylic acid amide
Carboxylic acid derivative
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Organopnictogen compound
Organic oxygen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Imine
Amine
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0041819)

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	1.00	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.1 g/L	ALOGPS
logP	1.73	ALOGPS
logP	-0.13	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.86	ChemAxon
pKa (Strongest Basic)	9.19	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	77.35 m³·mol⁻¹	ChemAxon
Polarizability	26.76 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
DarkChem	[M+H]+	156.431	31661259
DarkChem	[M-H]-	155.877	31661259
DeepCCS	[M+H]+	158.161	30932474
DeepCCS	[M-H]-	155.77	30932474
DeepCCS	[M-2H]-	188.765	30932474
DeepCCS	[M+Na]+	164.221	30932474
AllCCS	[M+H]+	157.9	32859911
AllCCS	[M+H-H2O]+	153.9	32859911
AllCCS	[M+NH4]+	161.6	32859911
AllCCS	[M+Na]+	162.7	32859911
AllCCS	[M-H]-	161.0	32859911
AllCCS	[M+Na-2H]-	160.4	32859911
AllCCS	[M+HCOO]-	159.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Aminonitrazepam	NC1=CC2=C(C=C1)N=C(O)CN=C2C1=CC=CC=C1	3984.1	Standard polar	33892256
7-Aminonitrazepam	NC1=CC2=C(C=C1)N=C(O)CN=C2C1=CC=CC=C1	2803.1	Standard non polar	33892256
7-Aminonitrazepam	NC1=CC2=C(C=C1)N=C(O)CN=C2C1=CC=CC=C1	2734.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-Aminonitrazepam,1TMS,isomer #1	C[Si](C)(C)OC1=NC2=CC=C(N)C=C2C(C2=CC=CC=C2)=NC1	2495.7	Semi standard non polar	33892256
7-Aminonitrazepam,1TMS,isomer #2	C[Si](C)(C)NC1=CC=C2N=C(O)CN=C(C3=CC=CC=C3)C2=C1	2648.7	Semi standard non polar	33892256
7-Aminonitrazepam,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C2N=C(O[Si](C)(C)C)CN=C(C3=CC=CC=C3)C2=C1	2557.1	Semi standard non polar	33892256
7-Aminonitrazepam,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C2N=C(O[Si](C)(C)C)CN=C(C3=CC=CC=C3)C2=C1	2478.6	Standard non polar	33892256
7-Aminonitrazepam,2TMS,isomer #2	C[Si](C)(C)N(C1=CC=C2N=C(O)CN=C(C3=CC=CC=C3)C2=C1)[Si](C)(C)C	2625.8	Semi standard non polar	33892256
7-Aminonitrazepam,2TMS,isomer #2	C[Si](C)(C)N(C1=CC=C2N=C(O)CN=C(C3=CC=CC=C3)C2=C1)[Si](C)(C)C	2521.2	Standard non polar	33892256
7-Aminonitrazepam,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=C2)=NC1	2494.5	Semi standard non polar	33892256
7-Aminonitrazepam,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=C2)=NC1	2577.0	Standard non polar	33892256
7-Aminonitrazepam,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=NC2=CC=C(N)C=C2C(C2=CC=CC=C2)=NC1	2691.7	Semi standard non polar	33892256
7-Aminonitrazepam,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C2N=C(O)CN=C(C3=CC=CC=C3)C2=C1	2852.3	Semi standard non polar	33892256
7-Aminonitrazepam,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=C3)C2=C1	2903.5	Semi standard non polar	33892256
7-Aminonitrazepam,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=C3)C2=C1	2853.8	Standard non polar	33892256
7-Aminonitrazepam,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C2N=C(O)CN=C(C3=CC=CC=C3)C2=C1)[Si](C)(C)C(C)(C)C	2944.6	Semi standard non polar	33892256
7-Aminonitrazepam,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C2N=C(O)CN=C(C3=CC=CC=C3)C2=C1)[Si](C)(C)C(C)(C)C	2922.7	Standard non polar	33892256
7-Aminonitrazepam,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=C2)=NC1	3026.6	Semi standard non polar	33892256
7-Aminonitrazepam,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=C2)=NC1	3140.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Aminonitrazepam GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0590000000-c18af245fff105a846fa	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Aminonitrazepam GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9283000000-bb824d946acb95e4aa41	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Aminonitrazepam 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-Aminonitrazepam 10V, Positive-QTOF	splash10-0udr-0090000000-92335e97527d8782b828	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Aminonitrazepam 20V, Positive-QTOF	splash10-0udr-0190000000-7e0f28dbc3d623d22a91	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Aminonitrazepam 40V, Positive-QTOF	splash10-00lu-4930000000-089539ec55cbc81e0102	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Aminonitrazepam 10V, Negative-QTOF	splash10-0udi-0090000000-49af2ac13ef6fe96ff12	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Aminonitrazepam 20V, Negative-QTOF	splash10-0udi-0090000000-4c4504d094f42c738921	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Aminonitrazepam 40V, Negative-QTOF	splash10-0006-9330000000-1fcd0cf5f4d1f3ea5c64	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Aminonitrazepam 10V, Positive-QTOF	splash10-0udi-0090000000-5ac07fec739bc205939d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Aminonitrazepam 20V, Positive-QTOF	splash10-0udi-0090000000-5ac07fec739bc205939d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Aminonitrazepam 40V, Positive-QTOF	splash10-0691-3980000000-3827b27ecc12b52ea336	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Aminonitrazepam 10V, Negative-QTOF	splash10-0udi-0090000000-ff6c189860b4f9d71fb8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Aminonitrazepam 20V, Negative-QTOF	splash10-0udi-0090000000-316626af525785fb7dc6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Aminonitrazepam 40V, Negative-QTOF	splash10-05am-2490000000-b9426ec7be79b54303bb	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

70996

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78641

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

Not Available

Showing metabocard for 7-Aminonitrazepam (HMDB0041819)

MOL for HMDB0041819 (7-Aminonitrazepam)

3D MOL for HMDB0041819 (7-Aminonitrazepam)

3D SDF for HMDB0041819 (7-Aminonitrazepam)

3D-SDF for HMDB0041819 (7-Aminonitrazepam)

PDB for HMDB0041819 (7-Aminonitrazepam)

3D PDB for HMDB0041819 (7-Aminonitrazepam)

SMILES for HMDB0041819 (7-Aminonitrazepam)

INCHI for HMDB0041819 (7-Aminonitrazepam)

Structure for HMDB0041819 (7-Aminonitrazepam)

3D Structure for HMDB0041819 (7-Aminonitrazepam)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra