2-fluoro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)benzoic acid

C16H12FNO3 — CID 107796635

IUPAC2-fluoro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCc3ccccc3C2=O)cc1F
InChIInChI=1S/C16H12FNO3/c17-14-9-11(5-6-13(14)16(20)21)18-8-7-10-3-1-2-4-12(10)15(18)19/h1-6,9H,7-8H2,(H,20,21)
InChIKeyPICIIFZZPARGKC-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.73
Rot. Bonds2

About 2-fluoro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)benzoic acid

2-fluoro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)benzoic acid (PubChem CID 107796635) has the molecular formula C16H12FNO3 and a molecular weight of 285.27 g/mol. Its IUPAC name is 2-fluoro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)benzoic acid
PubChem CID107796635
Molecular FormulaC16H12FNO3
Molecular Weight285.27 g/mol
Exact Mass285.08
IUPAC Name2-fluoro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCc3ccccc3C2=O)cc1F
InChIInChI=1S/C16H12FNO3/c17-14-9-11(5-6-13(14)16(20)21)18-8-7-10-3-1-2-4-12(10)15(18)19/h1-6,9H,7-8H2,(H,20,21)
InChIKeyPICIIFZZPARGKC-UHFFFAOYSA-N
XLogP2.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-fluoro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)benzoic acid 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

2-(1-oxo-2,3-dihydroinden-5-yl)-3,4-dihydroisoquinolin-1-one
CID 126575246
2-fluoro-4-(6-fluoro-2,3-dihydroindol-1-yl)benzoic acid
CID 103503554
2-[3-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 104549148
2-[4-(aminomethyl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 83084191
2-[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]acetonitrile
CID 83083977
2-[4-[(3R)-3-(dimethylamino)butanimidoyl]-3-fluorophenyl]-1-oxo-3,4-dihydroisoquinoline-6-carboxylic acid
CID 174573918
2-[3-(1-aminoethyl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 83083752
2,6-bis(1-oxo-3,4-dihydroisoquinolin-2-yl)-1,3-benzothiazole-5-carboxylic acid
CID 175305417
2-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenoxy]acetonitrile
CID 83090963
6-methyl-2-phenyl-3,4-dihydroisoquinolin-1-one
CID 58318215
2-(5-pyridin-2-yl-3-pyridinyl)-3,4-dihydroisoquinolin-1-one
CID 175798971
2-pyridin-2-yl-3,4-dihydroisoquinolin-1-one
CID 162411667

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)benzoic acid?
The IUPAC name of 2-fluoro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)benzoic acid (CID 107796635) is 2-fluoro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)benzoic acid?
The canonical SMILES for 2-fluoro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)benzoic acid is O=C(O)c1ccc(N2CCc3ccccc3C2=O)cc1F.
What is the InChIKey of 2-fluoro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)benzoic acid?
The InChIKey is PICIIFZZPARGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO3/c17-14-9-11(5-6-13(14)16(20)21)18-8-7-10-3-1-2-4-12(10)15(18)19/h1-6,9H,7-8H2,(H,20,21).
What are the key properties of 2-fluoro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)benzoic acid?
2-fluoro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)benzoic acid has a molecular weight of 285.27 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)benzoic acid is sourced from PubChem (CID 107796635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).