benzo[b][1,4]benzoxazepine

C13H9NO — CID 9213

IUPACbenzo[b][1,4]benzoxazepine
SMILESC1=Nc2ccccc2Oc2ccccc21
InChIInChI=1S/C13H9NO/c1-3-7-12-10(5-1)9-14-11-6-2-4-8-13(11)15-12/h1-9H
InChIKeyNPUACKRELIJTFM-UHFFFAOYSA-N
MW195.22 g/mol
LogP3.54
Rot. Bonds

About benzo[b][1,4]benzoxazepine

benzo[b][1,4]benzoxazepine (PubChem CID 9213) has the molecular formula C13H9NO and a molecular weight of 195.22 g/mol. Its IUPAC name is benzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Namebenzo[b][1,4]benzoxazepine
PubChem CID9213
Molecular FormulaC13H9NO
Molecular Weight195.22 g/mol
Exact Mass195.07
IUPAC Namebenzo[b][1,4]benzoxazepine
SMILESC1=Nc2ccccc2Oc2ccccc21
InChIInChI=1S/C13H9NO/c1-3-7-12-10(5-1)9-14-11-6-2-4-8-13(11)15-12/h1-9H
InChIKeyNPUACKRELIJTFM-UHFFFAOYSA-N
XLogP3.54
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze benzo[b][1,4]benzoxazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzo[b][1,4]benzoxazepine?
The IUPAC name of benzo[b][1,4]benzoxazepine (CID 9213) is benzo[b][1,4]benzoxazepine.
What is the SMILES notation for benzo[b][1,4]benzoxazepine?
The canonical SMILES for benzo[b][1,4]benzoxazepine is C1=Nc2ccccc2Oc2ccccc21.
What is the InChIKey of benzo[b][1,4]benzoxazepine?
The InChIKey is NPUACKRELIJTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO/c1-3-7-12-10(5-1)9-14-11-6-2-4-8-13(11)15-12/h1-9H.
What are the key properties of benzo[b][1,4]benzoxazepine?
benzo[b][1,4]benzoxazepine has a molecular weight of 195.22 g/mol, XLogP of 3.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[b][1,4]benzoxazepine is sourced from PubChem (CID 9213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).