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Showing metabocard for Dibenz[b,f][1,4]oxazepine (HMDB0245702)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:45:27 UTC
Update Date2021-09-26 22:54:19 UTC
HMDB IDHMDB0245702
Secondary Accession NumbersNone
Metabolite Identification
Common NameDibenz[b,f][1,4]oxazepine
DescriptionDibenz(b,F)-1,4-oxazepine belongs to the class of organic compounds known as dibenzoxazepines. Dibenzoxazepines are compounds containing a dibenzoxazepine moiety, which consists of two benzene connected by an oxazepine ring. Based on a literature review very few articles have been published on Dibenz(b,F)-1,4-oxazepine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dibenz[b,f][1,4]oxazepine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dibenz[b,f][1,4]oxazepine 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 HMDB0245702 (Dibenz[b,f][1,4]oxazepine)

9213
  Mrv0541 10011217282D          

 24 26  0  0  0  0            999 V2000
    3.8676   -0.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2636    0.9809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777    0.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5812   -0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7574    0.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932    0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715    0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1772   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5419    0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841    0.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677   -0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1510    0.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585    1.4234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894    1.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727   -1.4584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624   -1.4584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6457    1.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1154    0.2071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090   -1.0792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3261   -1.0792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6198    0.2070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
Download

3D MOL for HMDB0245702 (Dibenz[b,f][1,4]oxazepine)

HMDB0245702
     RDKit          3D
Dibenz[b,f][1,4]oxazepine
 24 26  0  0  0  0  0  0  0  0999 V2000
   -0.5482    1.7907    0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286    1.7761    0.6990 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5867    0.7290    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065    0.9649    0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9037    0.0718    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158   -1.1016   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2963   -1.3502   -0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047   -0.4496   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345   -0.8856   -0.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2244   -0.4417   -0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532   -1.3007   -0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5575   -0.9761   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8383    0.1951    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7992    1.0354    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786    0.7394    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779    2.6577    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700    1.8832    1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514    0.2720    0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3957   -1.8115   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658   -2.2684   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123   -2.2169   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3218   -1.6780   -0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8681    0.4025    0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9803    1.9626    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  1  1  0
  8  3  1  0
 15 10  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
M  END
Download

3D SDF for HMDB0245702 (Dibenz[b,f][1,4]oxazepine)

9213
  Mrv0541 10011217282D          

 24 26  0  0  0  0            999 V2000
    3.8676   -0.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2636    0.9809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777    0.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539   -0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5812   -0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7574    0.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932    0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715    0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1772   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5419    0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841    0.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677   -0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1510    0.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585    1.4234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894    1.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727   -1.4584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624   -1.4584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6457    1.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1154    0.2071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090   -1.0792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3261   -1.0792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6198    0.2070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245702

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C1=C([H])C([H])=C2N=C([H])C3=C([H])C([H])=C([H])C([H])=C3OC2=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C13H9NO/c1-3-7-12-10(5-1)9-14-11-6-2-4-8-13(11)15-12/h1-9H

> <INCHI_KEY>
NPUACKRELIJTFM-UHFFFAOYSA-N

> <FORMULA>
C13H9NO

> <MOLECULAR_WEIGHT>
195.2167

> <EXACT_MASS>
195.068413915

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.58388757396134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-oxa-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaene

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.3745480956666665

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.33539289730849686

> <JCHEM_POLAR_SURFACE_AREA>
21.59

> <JCHEM_REFRACTIVITY>
61.57040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dibenz(b,f)(1,4)oxazepine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0245702 (Dibenz[b,f][1,4]oxazepine)

HMDB0245702
     RDKit          3D
Dibenz[b,f][1,4]oxazepine
 24 26  0  0  0  0  0  0  0  0999 V2000
   -0.5482    1.7907    0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286    1.7761    0.6990 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5867    0.7290    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065    0.9649    0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9037    0.0718    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158   -1.1016   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2963   -1.3502   -0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047   -0.4496   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345   -0.8856   -0.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2244   -0.4417   -0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532   -1.3007   -0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5575   -0.9761   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8383    0.1951    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7992    1.0354    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786    0.7394    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779    2.6577    1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700    1.8832    1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514    0.2720    0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3957   -1.8115   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658   -2.2684   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123   -2.2169   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3218   -1.6780   -0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8681    0.4025    0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9803    1.9626    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  1  1  0
  8  3  1  0
 15 10  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
M  END
Download

PDB for HMDB0245702 (Dibenz[b,f][1,4]oxazepine)

HEADER    PROTEIN                                 01-OCT-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 9213                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-OCT-12         0                                  
HETATM    1  O   UNK     0       7.219  -1.408   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       7.959   1.831   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       5.558   0.675   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.887  -0.766   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.552  -0.766   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.881   0.675   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.094   1.152   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.480   1.831   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.775  -1.831   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.664  -1.831   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.345   1.152   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.957   0.113   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.300  -1.388   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.139  -1.388   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.482   0.113   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       6.082   2.657   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       3.900   2.048   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       4.989  -2.722   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       9.450  -2.722   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0      10.539   2.048   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       2.082   0.387   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       2.630  -2.015   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      11.809  -2.015   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      12.357   0.386   0.000  0.00  0.00           H+0
CONECT    1    4    5                                                       
CONECT    2    6    8                                                       
CONECT    3    4    7    8                                                  
CONECT    4    1    3    9                                                  
CONECT    5    1    6   10                                                  
CONECT    6    2    5   11                                                  
CONECT    7    3   12   17                                                  
CONECT    8    2    3   16                                                  
CONECT    9    4   13   18                                                  
CONECT   10    5   14   19                                                  
CONECT   11    6   15   20                                                  
CONECT   12    7   13   21                                                  
CONECT   13    9   12   22                                                  
CONECT   14   10   15   23                                                  
CONECT   15   11   14   24                                                  
CONECT   16    8                                                            
CONECT   17    7                                                            
CONECT   18    9                                                            
CONECT   19   10                                                            
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   15                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END
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3D PDB for HMDB0245702 (Dibenz[b,f][1,4]oxazepine)

COMPND    HMDB0245702
HETATM    1  C1  UNL     1      -0.548   1.791   0.701  1.00  0.00           C  
HETATM    2  N1  UNL     1       0.729   1.776   0.699  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.587   0.729   0.262  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.907   0.965   0.571  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.904   0.072   0.235  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.616  -1.102  -0.428  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.296  -1.350  -0.744  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.305  -0.450  -0.404  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.035  -0.886  -0.812  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.224  -0.442  -0.412  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.253  -1.301  -0.741  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.557  -0.976  -0.398  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.838   0.195   0.267  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.799   1.035   0.585  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.479   0.739   0.256  1.00  0.00           C  
HETATM   16  H1  UNL     1      -1.078   2.658   1.063  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.170   1.883   1.096  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.951   0.272   0.488  1.00  0.00           H  
HETATM   19  H4  UNL     1       4.396  -1.811  -0.697  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.066  -2.268  -1.265  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.012  -2.217  -1.264  1.00  0.00           H  
HETATM   22  H7  UNL     1      -4.322  -1.678  -0.677  1.00  0.00           H  
HETATM   23  H8  UNL     1      -4.868   0.403   0.512  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.980   1.963   1.107  1.00  0.00           H  
CONECT    1    2    2   15   16
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   17
CONECT    5    6    6   18
CONECT    6    7   19
CONECT    7    8    8   20
CONECT    8    9
CONECT    9   10
CONECT   10   11   11   15
CONECT   11   12   21
CONECT   12   13   13   22
CONECT   13   14   23
CONECT   14   15   15   24
END
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SMILES for HMDB0245702 (Dibenz[b,f][1,4]oxazepine)

[H]C1=C([H])C([H])=C2N=C([H])C3=C([H])C([H])=C([H])C([H])=C3OC2=C1[H]
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INCHI for HMDB0245702 (Dibenz[b,f][1,4]oxazepine)

InChI=1S/C13H9NO/c1-3-7-12-10(5-1)9-14-11-6-2-4-8-13(11)15-12/h1-9H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
dibenzo[BF][14]OxazepineChEMBL
Dibenz[BF][14]oxazepineChEMBL
CR IrritantMeSH
Dibenz(b,F)(1,4)oxazepineMeSH
Chemical FormulaC13H9NO
Average Molecular Weight195.2167
Monoisotopic Molecular Weight195.068413915
IUPAC Name2-oxa-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaene
Traditional Namedibenz(b,f)(1,4)oxazepine
CAS Registry NumberNot Available
SMILES
[H]C1=C([H])C([H])=C2N=C([H])C3=C([H])C([H])=C([H])C([H])=C3OC2=C1[H]
InChI Identifier
InChI=1S/C13H9NO/c1-3-7-12-10(5-1)9-14-11-6-2-4-8-13(11)15-12/h1-9H
InChI KeyNPUACKRELIJTFM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dibenzoxazepines. Dibenzoxazepines are compounds containing a dibenzoxazepine moiety, which consists of two benzene connected by an oxazepine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzoxazepines
Sub ClassDibenzoxazepines
Direct ParentDibenzoxazepines
Alternative Parents
Substituents
  • Dibenzoxazepine
  • Diaryl ether
  • Benzenoid
  • Ether
  • Oxacycle
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
PropertyValueSource
logP3.13ALOGPS
logP3.37ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)0.34ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area21.59 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity61.57 m³·mol⁻¹ChemAxon
Polarizability20.58 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+158.84730932474
DeepCCS[M-H]-156.58730932474
DeepCCS[M-2H]-190.34530932474
DeepCCS[M+Na]+164.92630932474
AllCCS[M+H]+141.832859911
AllCCS[M+H-H2O]+137.432859911
AllCCS[M+NH4]+145.932859911
AllCCS[M+Na]+147.132859911
AllCCS[M-H]-143.432859911
AllCCS[M+Na-2H]-142.832859911
AllCCS[M+HCOO]-142.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dibenz[b,f][1,4]oxazepine[H]C1=C([H])C([H])=C2N=C([H])C3=C([H])C([H])=C([H])C([H])=C3OC2=C1[H]3338.5Standard polar33892256
Dibenz[b,f][1,4]oxazepine[H]C1=C([H])C([H])=C2N=C([H])C3=C([H])C([H])=C([H])C([H])=C3OC2=C1[H]2004.5Standard non polar33892256
Dibenz[b,f][1,4]oxazepine[H]C1=C([H])C([H])=C2N=C([H])C3=C([H])C([H])=C([H])C([H])=C3OC2=C1[H]1938.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dibenz[b,f][1,4]oxazepine GC-MS (Non-derivatized) - 70eV, Positivesplash10-014j-0900000000-f32410c76b2c66da00962021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dibenz[b,f][1,4]oxazepine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenz[b,f][1,4]oxazepine 10V, Positive-QTOFsplash10-0002-0900000000-574736603d41da76ac7e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenz[b,f][1,4]oxazepine 20V, Positive-QTOFsplash10-0002-0900000000-0d54063e0b78113d6f202016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenz[b,f][1,4]oxazepine 40V, Positive-QTOFsplash10-004l-9000000000-f1043bb6e710e8f8aec12016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenz[b,f][1,4]oxazepine 10V, Negative-QTOFsplash10-0006-0900000000-b5ac83732cc40dd778a02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenz[b,f][1,4]oxazepine 20V, Negative-QTOFsplash10-0006-0900000000-c25fd4ff43540c7aff732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenz[b,f][1,4]oxazepine 40V, Negative-QTOFsplash10-014l-0900000000-20f9b8c4e33802c0619b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenz[b,f][1,4]oxazepine 10V, Positive-QTOFsplash10-0002-0900000000-0310cae5b7a4706b20382021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenz[b,f][1,4]oxazepine 20V, Positive-QTOFsplash10-0002-0900000000-0310cae5b7a4706b20382021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenz[b,f][1,4]oxazepine 40V, Positive-QTOFsplash10-0002-0900000000-b394949869914211006c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenz[b,f][1,4]oxazepine 10V, Negative-QTOFsplash10-0006-0900000000-fe1bdc84baadae0a8c3d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenz[b,f][1,4]oxazepine 20V, Negative-QTOFsplash10-0006-0900000000-fe1bdc84baadae0a8c3d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dibenz[b,f][1,4]oxazepine 40V, Negative-QTOFsplash10-00kf-0900000000-c42ddd885d7c716b0a8f2021-10-12Wishart LabView Spectrum
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 ID8858
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9213
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 ]