Summary

IMPPAT Phytochemical identifier: IMPHY006809

Phytochemical name: Dihydrodibenzoxepin

Synonymous chemical names:
dihydrodibenzoxepin

External chemical identifiers:
CID:70194280, SureChEMBL:SCHEMBL7806949

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Chemical structure information

SMILES:
C1C=CC2=C(C1)c1ccccc1C=CO2

InChI:
InChI=1S/C14H12O/c1-2-6-12-11(5-1)9-10-15-14-8-4-3-7-13(12)14/h1-2,4-6,8-10H,3,7H2

InChIKey:
ADIKNYZEPZONQL-UHFFFAOYSA-N

DeepSMILES:
CC=CC=CC6)cccccc6C=CO%11

Functional groups:
C1=COC2=C(cc1)CCC=C2

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2=C(CC1)c1ccccc1C=CO2

Scaffold Graph/Node level:
C1CCC2C(C1)CCOC1CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CCCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzoxepines

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 1.326

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Chemical structure download