3-(4-fluorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C17H14FNO3 — CID 4183303

IUPAC3-(4-fluorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCN1C(=O)c2ccccc2C(C(=O)O)C1c1ccc(F)cc1
InChIInChI=1S/C17H14FNO3/c1-19-15(10-6-8-11(18)9-7-10)14(17(21)22)12-4-2-3-5-13(12)16(19)20/h2-9,14-15H,1H3,(H,21,22)
InChIKeyQDZPCUIVMOWYRW-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.82
Rot. Bonds2

About 3-(4-fluorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

3-(4-fluorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 4183303) has the molecular formula C17H14FNO3 and a molecular weight of 299.30 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID4183303
Molecular FormulaC17H14FNO3
Molecular Weight299.30 g/mol
Exact Mass299.10
IUPAC Name3-(4-fluorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCN1C(=O)c2ccccc2C(C(=O)O)C1c1ccc(F)cc1
InChIInChI=1S/C17H14FNO3/c1-19-15(10-6-8-11(18)9-7-10)14(17(21)22)12-4-2-3-5-13(12)16(19)20/h2-9,14-15H,1H3,(H,21,22)
InChIKeyQDZPCUIVMOWYRW-UHFFFAOYSA-N
XLogP2.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(4-fluorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-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 3-(4-fluorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 4183303) is 3-(4-fluorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is CN1C(=O)c2ccccc2C(C(=O)O)C1c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is QDZPCUIVMOWYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO3/c1-19-15(10-6-8-11(18)9-7-10)14(17(21)22)12-4-2-3-5-13(12)16(19)20/h2-9,14-15H,1H3,(H,21,22).
What are the key properties of 3-(4-fluorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
3-(4-fluorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 299.30 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 4183303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).