3-butyl-5-fluoro-2-methoxyisoquinolin-1-one

C14H16FNO2 — CID 134913263

IUPAC3-butyl-5-fluoro-2-methoxyisoquinolin-1-one
SMILESCCCCc1cc2c(F)cccc2c(=O)n1OC
InChIInChI=1S/C14H16FNO2/c1-3-4-6-10-9-12-11(7-5-8-13(12)15)14(17)16(10)18-2/h5,7-9H,3-4,6H2,1-2H3
InChIKeyVNQZXUPBUMVTRY-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.54
Rot. Bonds4

About 3-butyl-5-fluoro-2-methoxyisoquinolin-1-one

3-butyl-5-fluoro-2-methoxyisoquinolin-1-one (PubChem CID 134913263) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is 3-butyl-5-fluoro-2-methoxyisoquinolin-1-one.

Molecular Properties

Compound Name3-butyl-5-fluoro-2-methoxyisoquinolin-1-one
PubChem CID134913263
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Name3-butyl-5-fluoro-2-methoxyisoquinolin-1-one
SMILESCCCCc1cc2c(F)cccc2c(=O)n1OC
InChIInChI=1S/C14H16FNO2/c1-3-4-6-10-9-12-11(7-5-8-13(12)15)14(17)16(10)18-2/h5,7-9H,3-4,6H2,1-2H3
InChIKeyVNQZXUPBUMVTRY-UHFFFAOYSA-N
XLogP2.54
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-butyl-5-fluoro-2-methoxyisoquinolin-1-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 3-butyl-5-fluoro-2-methoxyisoquinolin-1-one?
The IUPAC name of 3-butyl-5-fluoro-2-methoxyisoquinolin-1-one (CID 134913263) is 3-butyl-5-fluoro-2-methoxyisoquinolin-1-one.
What is the SMILES notation for 3-butyl-5-fluoro-2-methoxyisoquinolin-1-one?
The canonical SMILES for 3-butyl-5-fluoro-2-methoxyisoquinolin-1-one is CCCCc1cc2c(F)cccc2c(=O)n1OC.
What is the InChIKey of 3-butyl-5-fluoro-2-methoxyisoquinolin-1-one?
The InChIKey is VNQZXUPBUMVTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-3-4-6-10-9-12-11(7-5-8-13(12)15)14(17)16(10)18-2/h5,7-9H,3-4,6H2,1-2H3.
What are the key properties of 3-butyl-5-fluoro-2-methoxyisoquinolin-1-one?
3-butyl-5-fluoro-2-methoxyisoquinolin-1-one has a molecular weight of 249.28 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-fluoro-2-methoxyisoquinolin-1-one is sourced from PubChem (CID 134913263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).