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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:22:24 UTC

Update Date

2021-09-26 22:53:40 UTC

HMDB ID

HMDB0245286

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Oxoquazepam

Description

2-Oxoquazepam, also known as 2OXOQUAZ, 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 2-Oxoquazepam. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-oxoquazepam is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Oxoquazepam 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

HMDB0245286
     RDKit          3D
2-Oxoquazepam
 36 38  0  0  0  0  0  0  0  0999 V2000
   -2.5528   -2.4976   -1.3034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072   -1.4999   -1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806   -1.6067   -2.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6387   -1.3748   -1.4670 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745   -0.3701   -0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675   -0.3841    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279   -1.3126   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3295   -1.4947    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6830   -0.7813    1.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833    0.1173    1.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488    0.2922    1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745    1.1190    1.7739 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0142    0.7805   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108    1.9622   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350    3.0876   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    4.6017    0.0375 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138    3.1011    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833    1.8780   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896    0.7437   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664   -0.3869   -0.5391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5427   -0.3949    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5964   -0.9815    1.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8823   -0.9526    1.9571 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6850   -0.3828    2.2982 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2407   -2.3265    1.4432 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333   -0.8834   -3.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5653   -2.6123   -2.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8964   -1.8972   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0424   -2.2260   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6477   -0.9349    1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0186    0.7024    2.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804    1.9300   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9898    3.9764    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291    1.8543   -0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823   -1.2458   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2617    0.4002   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  5 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 20  2  1  0
 11  6  1  0
 19 13  1  0
  3 26  1  0
  3 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 14 32  1  0
 17 33  1  0
 18 34  1  0
 21 35  1  0
 21 36  1  0
M  END

  Mrv1652309112100222D          

 25 27  0  0  0  0            999 V2000
    3.7279    1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    1.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843    0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    1.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    2.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228    2.7691    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    2.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    2.6874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    3.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101    4.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149    5.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8032    5.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868    4.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752    3.9933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868   -0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916   -0.9093    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257   -0.9530    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480    0.2566    0.0000 F   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
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
  1 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245286

> <DATABASE_NAME>
hmdb

> <SMILES>
FC1=CC=CC=C1C1=NCC(=O)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H11ClF4N2O/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2

> <INCHI_KEY>
YFSXBSRGIRSXAD-UHFFFAOYSA-N

> <FORMULA>
C17H11ClF4N2O

> <MOLECULAR_WEIGHT>
370.73

> <EXACT_MASS>
370.0496033

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
31.521404457630794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-5-(2-fluorophenyl)-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
4.173884740666667

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.878327983697734

> <JCHEM_PKA_STRONGEST_BASIC>
1.4268095717804419

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
85.47840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-chloro-5-(2-fluorophenyl)-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0245286
     RDKit          3D
2-Oxoquazepam
 36 38  0  0  0  0  0  0  0  0999 V2000
   -2.5528   -2.4976   -1.3034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072   -1.4999   -1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806   -1.6067   -2.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6387   -1.3748   -1.4670 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745   -0.3701   -0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675   -0.3841    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279   -1.3126   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3295   -1.4947    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6830   -0.7813    1.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833    0.1173    1.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488    0.2922    1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745    1.1190    1.7739 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0142    0.7805   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108    1.9622   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350    3.0876   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    4.6017    0.0375 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138    3.1011    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833    1.8780   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896    0.7437   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664   -0.3869   -0.5391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5427   -0.3949    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5964   -0.9815    1.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8823   -0.9526    1.9571 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6850   -0.3828    2.2982 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2407   -2.3265    1.4432 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333   -0.8834   -3.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5653   -2.6123   -2.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8964   -1.8972   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0424   -2.2260   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6477   -0.9349    1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0186    0.7024    2.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804    1.9300   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9898    3.9764    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291    1.8543   -0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823   -1.2458   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2617    0.4002   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  5 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 20  2  1  0
 11  6  1  0
 19 13  1  0
  3 26  1  0
  3 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 14 32  1  0
 17 33  1  0
 18 34  1  0
 21 35  1  0
 21 36  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       6.959   3.629   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.291   2.242   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.251   1.038   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       4.789   1.899   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       3.585   2.859   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.585   4.399   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.251   5.169   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.918   4.399   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.918   2.859   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.251   2.089   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0      -0.416   5.169   0.000  0.00  0.00          Cl+0
HETATM   12  C   UNK     0       4.789   5.359   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       6.291   5.017   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       4.447   6.861   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.975   7.315   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.632   8.816   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.761   9.863   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.233   9.409   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.575   7.908   0.000  0.00  0.00           C+0
HETATM   20  F   UNK     0       7.047   7.454   0.000  0.00  0.00           F+0
HETATM   21  C   UNK     0       4.447   0.398   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.575  -0.650   0.000  0.00  0.00           C+0
HETATM   23  F   UNK     0       6.704  -1.697   0.000  0.00  0.00           F+0
HETATM   24  F   UNK     0       4.528  -1.779   0.000  0.00  0.00           F+0
HETATM   25  F   UNK     0       6.623   0.479   0.000  0.00  0.00           F+0
CONECT    1    2   13                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   21                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8                                                            
CONECT   12    6   13   14                                                  
CONECT   13   12    1                                                       
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19                                                            
CONECT   21    4   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0245286
HETATM    1  O1  UNL     1      -2.553  -2.498  -1.303  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.807  -1.500  -1.354  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.581  -1.607  -2.230  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.639  -1.375  -1.467  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.875  -0.370  -0.632  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.168  -0.384   0.005  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.128  -1.313  -0.471  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.330  -1.495   0.141  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.683  -0.781   1.267  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.783   0.117   1.753  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.549   0.292   1.113  1.00  0.00           C  
HETATM   12  F1  UNL     1       1.675   1.119   1.774  1.00  0.00           F  
HETATM   13  C10 UNL     1      -0.014   0.780  -0.443  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.711   1.962  -0.338  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.035   3.088  -0.114  1.00  0.00           C  
HETATM   16 CL1  UNL     1       0.827   4.602   0.037  1.00  0.00          CL  
HETATM   17  C13 UNL     1      -1.414   3.101   0.005  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.083   1.878  -0.116  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.390   0.744  -0.337  1.00  0.00           C  
HETATM   20  N2  UNL     1      -2.266  -0.387  -0.539  1.00  0.00           N  
HETATM   21  C16 UNL     1      -3.543  -0.395   0.051  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.596  -0.982   1.449  1.00  0.00           C  
HETATM   23  F2  UNL     1      -4.882  -0.953   1.957  1.00  0.00           F  
HETATM   24  F3  UNL     1      -2.685  -0.383   2.298  1.00  0.00           F  
HETATM   25  F4  UNL     1      -3.241  -2.327   1.443  1.00  0.00           F  
HETATM   26  H1  UNL     1      -0.633  -0.883  -3.061  1.00  0.00           H  
HETATM   27  H2  UNL     1      -0.565  -2.612  -2.640  1.00  0.00           H  
HETATM   28  H3  UNL     1       2.896  -1.897  -1.352  1.00  0.00           H  
HETATM   29  H4  UNL     1       5.042  -2.226  -0.264  1.00  0.00           H  
HETATM   30  H5  UNL     1       5.648  -0.935   1.746  1.00  0.00           H  
HETATM   31  H6  UNL     1       4.019   0.702   2.638  1.00  0.00           H  
HETATM   32  H7  UNL     1       1.780   1.930  -0.479  1.00  0.00           H  
HETATM   33  H8  UNL     1      -1.990   3.976   0.181  1.00  0.00           H  
HETATM   34  H9  UNL     1      -3.129   1.854  -0.027  1.00  0.00           H  
HETATM   35  H10 UNL     1      -4.082  -1.246  -0.538  1.00  0.00           H  
HETATM   36  H11 UNL     1      -4.262   0.400  -0.155  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   20
CONECT    3    4   26   27
CONECT    4    5    5
CONECT    5    6   13
CONECT    6    7    7   11
CONECT    7    8   28
CONECT    8    9    9   29
CONECT    9   10   30
CONECT   10   11   11   31
CONECT   11   12
CONECT   13   14   14   19
CONECT   14   15   32
CONECT   15   16   17   17
CONECT   17   18   33
CONECT   18   19   19   34
CONECT   19   20
CONECT   20   21
CONECT   21   22   35   36
CONECT   22   23   24   25
END

HMDB0245286
     RDKit          3D
2-Oxoquazepam
 36 38  0  0  0  0  0  0  0  0999 V2000
   -2.5528   -2.4976   -1.3034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072   -1.4999   -1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806   -1.6067   -2.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6387   -1.3748   -1.4670 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745   -0.3701   -0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675   -0.3841    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279   -1.3126   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3295   -1.4947    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6830   -0.7813    1.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833    0.1173    1.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488    0.2922    1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745    1.1190    1.7739 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0142    0.7805   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108    1.9622   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350    3.0876   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    4.6017    0.0375 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138    3.1011    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833    1.8780   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896    0.7437   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664   -0.3869   -0.5391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5427   -0.3949    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5964   -0.9815    1.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8823   -0.9526    1.9571 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6850   -0.3828    2.2982 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2407   -2.3265    1.4432 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333   -0.8834   -3.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5653   -2.6123   -2.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8964   -1.8972   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0424   -2.2260   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6477   -0.9349    1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0186    0.7024    2.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804    1.9300   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9898    3.9764    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291    1.8543   -0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823   -1.2458   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2617    0.4002   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  5 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 20  2  1  0
 11  6  1  0
 19 13  1  0
  3 26  1  0
  3 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 14 32  1  0
 17 33  1  0
 18 34  1  0
 21 35  1  0
 21 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2Oxoquaz	HMDB
7-Chloro-1-(2,2,2-trifluoroethyl)-1,3-dihydro-5-(2-fluorophenyl)-2H-1,4-benzodiazepin-2-one	HMDB

Chemical Formula

C₁₇H₁₁ClF₄N₂O

Average Molecular Weight

370.73

Monoisotopic Molecular Weight

370.0496033

IUPAC Name

7-chloro-5-(2-fluorophenyl)-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one

Traditional Name

7-chloro-5-(2-fluorophenyl)-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one

CAS Registry Number

Not Available

SMILES

FC1=CC=CC=C1C1=NCC(=O)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2

InChI Identifier

InChI=1S/C17H11ClF4N2O/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2

InChI Key

YFSXBSRGIRSXAD-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 chloride
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Lactam
Ketimine
Carboxamide group
Carboxylic acid derivative
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Alkyl fluoride
Organohalogen compound
Imine
Organochloride
Organofluoride
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alkyl halide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.07	ALOGPS
logP	4.17	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	18.88	ChemAxon
pKa (Strongest Basic)	1.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	32.67 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	85.48 m³·mol⁻¹	ChemAxon
Polarizability	31.52 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	177.803	30932474
DeepCCS	[M-H]-	175.445	30932474
DeepCCS	[M-2H]-	209.539	30932474
DeepCCS	[M+Na]+	184.767	30932474
AllCCS	[M+H]+	176.4	32859911
AllCCS	[M+H-H2O]+	173.6	32859911
AllCCS	[M+NH4]+	179.0	32859911
AllCCS	[M+Na]+	179.7	32859911
AllCCS	[M-H]-	170.2	32859911
AllCCS	[M+Na-2H]-	169.0	32859911
AllCCS	[M+HCOO]-	167.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Oxoquazepam	FC1=CC=CC=C1C1=NCC(=O)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2	3109.2	Standard polar	33892256
2-Oxoquazepam	FC1=CC=CC=C1C1=NCC(=O)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2	2337.3	Standard non polar	33892256
2-Oxoquazepam	FC1=CC=CC=C1C1=NCC(=O)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2	2268.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Oxoquazepam GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udr-3269000000-ba22d512229d18e3016a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Oxoquazepam 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 - 2-Oxoquazepam 10V, Positive-QTOF	splash10-00di-0009000000-df9bbb7866caf44e5a0a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Oxoquazepam 20V, Positive-QTOF	splash10-00di-0009000000-51b19c95e1eca9f6c603	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Oxoquazepam 40V, Positive-QTOF	splash10-0f6t-0194000000-76587a7f8ffbd5db582e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Oxoquazepam 10V, Negative-QTOF	splash10-014i-0009000000-3fa70dd95fba5c1f0ee3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Oxoquazepam 20V, Negative-QTOF	splash10-014i-0019000000-544862c86bcf6ec9947f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Oxoquazepam 40V, Negative-QTOF	splash10-001r-3295000000-fbdc831fb455677027d7	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

84187

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

2-Oxoquazepam

METLIN ID

Not Available

PubChem Compound

93250

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 2-Oxoquazepam (HMDB0245286)

MOL for HMDB0245286 (2-Oxoquazepam)

3D MOL for HMDB0245286 (2-Oxoquazepam)

3D SDF for HMDB0245286 (2-Oxoquazepam)

3D-SDF for HMDB0245286 (2-Oxoquazepam)

PDB for HMDB0245286 (2-Oxoquazepam)

3D PDB for HMDB0245286 (2-Oxoquazepam)

SMILES for HMDB0245286 (2-Oxoquazepam)

INCHI for HMDB0245286 (2-Oxoquazepam)

Structure for HMDB0245286 (2-Oxoquazepam)

3D Structure for HMDB0245286 (2-Oxoquazepam)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra