9-fluoro-3-methoxy-6H-benzo[b][1]benzothiepin-5-one

C15H11FO2S — CID 12946444

IUPAC9-fluoro-3-methoxy-6H-benzo[b][1]benzothiepin-5-one
SMILESCOc1ccc2c(c1)C(=O)Cc1ccc(F)cc1S2
InChIInChI=1S/C15H11FO2S/c1-18-11-4-5-14-12(8-11)13(17)6-9-2-3-10(16)7-15(9)19-14/h2-5,7-8H,6H2,1H3
InChIKeyZZIVIZJLPPTXTD-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.72
Rot. Bonds1

About 9-fluoro-3-methoxy-6H-benzo[b][1]benzothiepin-5-one

9-fluoro-3-methoxy-6H-benzo[b][1]benzothiepin-5-one (PubChem CID 12946444) has the molecular formula C15H11FO2S and a molecular weight of 274.32 g/mol. Its IUPAC name is 9-fluoro-3-methoxy-6H-benzo[b][1]benzothiepin-5-one.

Molecular Properties

Compound Name9-fluoro-3-methoxy-6H-benzo[b][1]benzothiepin-5-one
PubChem CID12946444
Molecular FormulaC15H11FO2S
Molecular Weight274.32 g/mol
Exact Mass274.05
IUPAC Name9-fluoro-3-methoxy-6H-benzo[b][1]benzothiepin-5-one
SMILESCOc1ccc2c(c1)C(=O)Cc1ccc(F)cc1S2
InChIInChI=1S/C15H11FO2S/c1-18-11-4-5-14-12(8-11)13(17)6-9-2-3-10(16)7-15(9)19-14/h2-5,7-8H,6H2,1H3
InChIKeyZZIVIZJLPPTXTD-UHFFFAOYSA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-fluoro-3-methoxy-6H-benzo[b][1]benzothiepin-5-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-fluoro-3-methoxy-6H-benzo[b][1]benzothiepin-5-one?
The IUPAC name of 9-fluoro-3-methoxy-6H-benzo[b][1]benzothiepin-5-one (CID 12946444) is 9-fluoro-3-methoxy-6H-benzo[b][1]benzothiepin-5-one.
What is the SMILES notation for 9-fluoro-3-methoxy-6H-benzo[b][1]benzothiepin-5-one?
The canonical SMILES for 9-fluoro-3-methoxy-6H-benzo[b][1]benzothiepin-5-one is COc1ccc2c(c1)C(=O)Cc1ccc(F)cc1S2.
What is the InChIKey of 9-fluoro-3-methoxy-6H-benzo[b][1]benzothiepin-5-one?
The InChIKey is ZZIVIZJLPPTXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FO2S/c1-18-11-4-5-14-12(8-11)13(17)6-9-2-3-10(16)7-15(9)19-14/h2-5,7-8H,6H2,1H3.
What are the key properties of 9-fluoro-3-methoxy-6H-benzo[b][1]benzothiepin-5-one?
9-fluoro-3-methoxy-6H-benzo[b][1]benzothiepin-5-one has a molecular weight of 274.32 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-3-methoxy-6H-benzo[b][1]benzothiepin-5-one is sourced from PubChem (CID 12946444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).