9-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-one

C13H8ClNO2 — CID 14027774

IUPAC9-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-one
SMILESO=C1c2cc(Cl)ccc2OCc2ncccc21
InChIInChI=1S/C13H8ClNO2/c14-8-3-4-12-10(6-8)13(16)9-2-1-5-15-11(9)7-17-12/h1-6H,7H2
InChIKeySMTFMJHKUWGVGM-UHFFFAOYSA-N
MW245.67 g/mol
LogP2.86
Rot. Bonds

About 9-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-one

9-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-one (PubChem CID 14027774) has the molecular formula C13H8ClNO2 and a molecular weight of 245.67 g/mol. Its IUPAC name is 9-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-one.

Molecular Properties

Compound Name9-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-one
PubChem CID14027774
Molecular FormulaC13H8ClNO2
Molecular Weight245.67 g/mol
Exact Mass245.02
IUPAC Name9-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-one
SMILESO=C1c2cc(Cl)ccc2OCc2ncccc21
InChIInChI=1S/C13H8ClNO2/c14-8-3-4-12-10(6-8)13(16)9-2-1-5-15-11(9)7-17-12/h1-6H,7H2
InChIKeySMTFMJHKUWGVGM-UHFFFAOYSA-N
XLogP2.86
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-one 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 9-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-one?
The IUPAC name of 9-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-one (CID 14027774) is 9-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-one.
What is the SMILES notation for 9-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-one?
The canonical SMILES for 9-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-one is O=C1c2cc(Cl)ccc2OCc2ncccc21.
What is the InChIKey of 9-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-one?
The InChIKey is SMTFMJHKUWGVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO2/c14-8-3-4-12-10(6-8)13(16)9-2-1-5-15-11(9)7-17-12/h1-6H,7H2.
What are the key properties of 9-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-one?
9-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-one has a molecular weight of 245.67 g/mol, XLogP of 2.86, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-one is sourced from PubChem (CID 14027774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).