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Showing metabocard for 4,1-Benzoxazepine (HMDB0246595)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:36:41 UTC
Update Date2021-09-26 22:55:46 UTC
HMDB IDHMDB0246595
Secondary Accession NumbersNone
Metabolite Identification
Common Name4,1-Benzoxazepine
Description4,1-Benzoxazepine belongs to the class of organic compounds known as benzoxazepines. These are organic compounds containing a benzene fused to an oxazepine ring (a seven-membered ring with four carbon atoms, one oxygen atom, and a nitrogen atom). Based on a literature review a significant number of articles have been published on 4,1-Benzoxazepine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4,1-benzoxazepine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4,1-Benzoxazepine 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246595 (4,1-Benzoxazepine)

  Mrv1652309112101362D          

 11 12  0  0  0  0            999 V2000
    0.4917   -0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656   -0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700   -0.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279   -1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700   -1.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656   -2.0460    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
    1.2062   -1.9441    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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  1 11  1  0  0  0  0
M  END
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3D MOL for HMDB0246595 (4,1-Benzoxazepine)

HMDB0246595
     RDKit          3D
4,1-Benzoxazepine
 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4190   -1.0051   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9333    0.2119   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2069    1.3844   -0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297    1.5472    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1545    0.6634    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4158    1.2096    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552    0.4425    0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481   -0.9221    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1723   -1.4868   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0318   -0.7111   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562   -1.4143   -0.2060 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813   -1.7875   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270    0.3000   -0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4844    2.5561    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4738    2.2756    0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5328    0.8703    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3024   -1.5946    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510   -2.5394   -0.1823 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  1  1  0
 10  5  1  0
  1 12  1  0
  2 13  1  0
  4 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
M  END
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3D SDF for HMDB0246595 (4,1-Benzoxazepine)

  Mrv1652309112101362D          

 11 12  0  0  0  0            999 V2000
    0.4917   -0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656   -0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700   -0.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279   -1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700   -1.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656   -2.0460    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
    1.2062   -1.9441    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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  1 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246595

> <DATABASE_NAME>
hmdb

> <SMILES>
O1C=CN=C2C=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H7NO/c1-2-4-9-8(3-1)7-11-6-5-10-9/h1-7H

> <INCHI_KEY>
YAVSXFRYNGAFRN-UHFFFAOYSA-N

> <FORMULA>
C9H7NO

> <MOLECULAR_WEIGHT>
145.161

> <EXACT_MASS>
145.052763849

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.682562444308392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,1-benzoxazepine

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.2366961276666664

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.361634556278604

> <JCHEM_POLAR_SURFACE_AREA>
21.59

> <JCHEM_REFRACTIVITY>
45.926500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,1-benzoxazepine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246595 (4,1-Benzoxazepine)

HMDB0246595
     RDKit          3D
4,1-Benzoxazepine
 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4190   -1.0051   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9333    0.2119   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2069    1.3844   -0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297    1.5472    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1545    0.6634    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4158    1.2096    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552    0.4425    0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481   -0.9221    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1723   -1.4868   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0318   -0.7111   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562   -1.4143   -0.2060 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813   -1.7875   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270    0.3000   -0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4844    2.5561    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4738    2.2756    0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5328    0.8703    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3024   -1.5946    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510   -2.5394   -0.1823 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  1  1  0
 10  5  1  0
  1 12  1  0
  2 13  1  0
  4 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
M  END
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PDB for HMDB0246595 (4,1-Benzoxazepine)

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       0.918  -1.319   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.251  -0.549   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.585  -1.319   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.789  -0.359   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.291  -0.702   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.959  -2.089   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.291  -3.477   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       4.789  -3.819   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.585  -2.859   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.251  -3.629   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.918  -2.859   0.000  0.00  0.00           C+0
CONECT    1    2   11                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    3   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10    1                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0246595 (4,1-Benzoxazepine)

COMPND    HMDB0246595
HETATM    1  C1  UNL     1       2.419  -1.005  -0.253  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.933   0.212  -0.166  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.207   1.384  -0.005  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.830   1.547   0.099  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.155   0.663   0.075  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.416   1.210   0.209  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.555   0.442   0.206  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.448  -0.922   0.065  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.172  -1.487  -0.071  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.032  -0.711  -0.068  1.00  0.00           C  
HETATM   11  N1  UNL     1       1.056  -1.414  -0.206  1.00  0.00           N  
HETATM   12  H1  UNL     1       3.181  -1.787  -0.378  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.027   0.300  -0.227  1.00  0.00           H  
HETATM   14  H3  UNL     1       0.484   2.556   0.220  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.474   2.276   0.317  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.533   0.870   0.310  1.00  0.00           H  
HETATM   17  H6  UNL     1      -3.302  -1.595   0.054  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.051  -2.539  -0.182  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3   13
CONECT    3    4
CONECT    4    5    5   14
CONECT    5    6   10
CONECT    6    7    7   15
CONECT    7    8   16
CONECT    8    9    9   17
CONECT    9   10   18
CONECT   10   11   11
END
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SMILES for HMDB0246595 (4,1-Benzoxazepine)

O1C=CN=C2C=CC=CC2=C1
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INCHI for HMDB0246595 (4,1-Benzoxazepine)

InChI=1S/C9H7NO/c1-2-4-9-8(3-1)7-11-6-5-10-9/h1-7H
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H7NO
Average Molecular Weight145.161
Monoisotopic Molecular Weight145.052763849
IUPAC Name4,1-benzoxazepine
Traditional Name4,1-benzoxazepine
CAS Registry NumberNot Available
SMILES
O1C=CN=C2C=CC=CC2=C1
InChI Identifier
InChI=1S/C9H7NO/c1-2-4-9-8(3-1)7-11-6-5-10-9/h1-7H
InChI KeyYAVSXFRYNGAFRN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoxazepines. These are organic compounds containing a benzene fused to an oxazepine ring (a seven-membered ring with four carbon atoms, one oxygen atom, and a nitrogen atom).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzoxazepines
Sub ClassNot Available
Direct ParentBenzoxazepines
Alternative Parents
Substituents
  • Benzoxazepine
  • Benzenoid
  • Oxacycle
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID11285869
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20307234
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]