7-fluoro-1-oxo-2-propylisoquinoline-3-carboxylic acid

C13H12FNO3 — CID 172904081

IUPAC7-fluoro-1-oxo-2-propylisoquinoline-3-carboxylic acid
SMILESCCCn1c(C(=O)O)cc2ccc(F)cc2c1=O
InChIInChI=1S/C13H12FNO3/c1-2-5-15-11(13(17)18)6-8-3-4-9(14)7-10(8)12(15)16/h3-4,6-7H,2,5H2,1H3,(H,17,18)
InChIKeyRAYUUAUOGADGML-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.25
Rot. Bonds3

About 7-fluoro-1-oxo-2-propylisoquinoline-3-carboxylic acid

7-fluoro-1-oxo-2-propylisoquinoline-3-carboxylic acid (PubChem CID 172904081) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is 7-fluoro-1-oxo-2-propylisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-1-oxo-2-propylisoquinoline-3-carboxylic acid
PubChem CID172904081
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Name7-fluoro-1-oxo-2-propylisoquinoline-3-carboxylic acid
SMILESCCCn1c(C(=O)O)cc2ccc(F)cc2c1=O
InChIInChI=1S/C13H12FNO3/c1-2-5-15-11(13(17)18)6-8-3-4-9(14)7-10(8)12(15)16/h3-4,6-7H,2,5H2,1H3,(H,17,18)
InChIKeyRAYUUAUOGADGML-UHFFFAOYSA-N
XLogP2.25
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-fluoro-1-oxo-2-propylisoquinoline-3-carboxylic acid 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 7-fluoro-1-oxo-2-propylisoquinoline-3-carboxylic acid?
The IUPAC name of 7-fluoro-1-oxo-2-propylisoquinoline-3-carboxylic acid (CID 172904081) is 7-fluoro-1-oxo-2-propylisoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-fluoro-1-oxo-2-propylisoquinoline-3-carboxylic acid?
The canonical SMILES for 7-fluoro-1-oxo-2-propylisoquinoline-3-carboxylic acid is CCCn1c(C(=O)O)cc2ccc(F)cc2c1=O.
What is the InChIKey of 7-fluoro-1-oxo-2-propylisoquinoline-3-carboxylic acid?
The InChIKey is RAYUUAUOGADGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c1-2-5-15-11(13(17)18)6-8-3-4-9(14)7-10(8)12(15)16/h3-4,6-7H,2,5H2,1H3,(H,17,18).
What are the key properties of 7-fluoro-1-oxo-2-propylisoquinoline-3-carboxylic acid?
7-fluoro-1-oxo-2-propylisoquinoline-3-carboxylic acid has a molecular weight of 249.24 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-oxo-2-propylisoquinoline-3-carboxylic acid is sourced from PubChem (CID 172904081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).