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

Related Compounds

9-amino-5H-[1]benzoxepino[3,4-b]pyridin-11-one
CID 70423319
2-chloro-6H-[1]benzoxepino[3,4-b]quinolin-13-one
CID 1041680
3-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-one
CID 86656744
9-methoxy-11-methylidene-5H-[1]benzoxepino[3,4-b]pyridine
CID 22998966
N-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide;hydrochloride
CID 24759978
8-chloro-3,4-dihydro-1H-cyclopenta[c]chromen-2-one
CID 10846599
(11Z)-11-[3-[3-(4-chlorophenyl)azetidin-1-yl]propylidene]-9-methoxy-5H-[1]benzoxepino[3,4-b]pyridine
CID 44539205
2-[11-[3-[2-(4-chloroanilino)ethylamino]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]propan-2-ol
CID 66758267
8-fluoro-11-methylidene-5H-[1]benzoxepino[3,4-b]pyridine
CID 59770442
8-chloro-5H-pyrido[2,3-b][1,4]benzoxazepin-6-one
CID 10263976
8-chloro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine
CID 165410094
3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]aniline;N-[3-[(1E)-1-(8-chloro-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]phenyl]methanesulfonamide
CID 160634702

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).