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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1085100
CHEMBL1085100
Compound Name DIBENZO[B,F][1,4]OXAZEPINE
ChEMBL Synonyms Dibenz[B,F][1,4]Oxazepine | Dibenzo[B,F][1,4]Oxazepine
Max Phase 0
Trade Names
Molecular Formula C13H9NO

Additional synonyms for CHEMBL1085100 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O1c2ccccc2C=Nc3ccccc13
Standard InChI InChI=1S/C13H9NO/c1-3-7-12-10(5-1)9-14-11-6-2-4-8-13(11)15-1 ...
Download InChI
Standard InChI Key NPUACKRELIJTFM-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1085100

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
195.2 195.0684 3.16 0 21.59 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- .5 2.38 2.38 2 15 0.64

Structural Alerts

There are no structural alerts for CHEMBL1085100

Compound Cross References

ChemSpider ChemSpider:NPUACKRELIJTFM-UHFFFAOYSA-N
Wikipedia CR_gas

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1085100



ACToR 257-07-8
BindingDB 50318511
eMolecules 1975653
EPA CompTox Dashboard DTXSID8059764
FDA SRS C1Q77A87V1
Guide to Pharmacology 6472
IBM Patent System 61478F5CF4055A66E9FB454F09DBCCE7
Mcule MCULE-9718674502
MolPort MolPort-002-550-652
Nikkaji J34.837F
PubChem 9213
PubChem: Thomson Pharma 15171601
SureChEMBL SCHEMBL123289
ZINC ZINC000000500952

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/NPUACKRELIJTFM-UHFFFAOYSA-N spacer
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