2-fluoro-5-[(4-oxo-3H-isoquinolin-1-yl)methyl]benzoic acid

C17H12FNO3 — CID 157126856

IUPAC2-fluoro-5-[(4-oxo-3H-isoquinolin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cc(CC2=NCC(=O)c3ccccc32)ccc1F
InChIInChI=1S/C17H12FNO3/c18-14-6-5-10(7-13(14)17(21)22)8-15-11-3-1-2-4-12(11)16(20)9-19-15/h1-7H,8-9H2,(H,21,22)
InChIKeyATGIBEPYTGGZIX-UHFFFAOYSA-N
MW297.29 g/mol
LogP2.75
Rot. Bonds3

About 2-fluoro-5-[(4-oxo-3H-isoquinolin-1-yl)methyl]benzoic acid

2-fluoro-5-[(4-oxo-3H-isoquinolin-1-yl)methyl]benzoic acid (PubChem CID 157126856) has the molecular formula C17H12FNO3 and a molecular weight of 297.29 g/mol. Its IUPAC name is 2-fluoro-5-[(4-oxo-3H-isoquinolin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[(4-oxo-3H-isoquinolin-1-yl)methyl]benzoic acid
PubChem CID157126856
Molecular FormulaC17H12FNO3
Molecular Weight297.29 g/mol
Exact Mass297.08
IUPAC Name2-fluoro-5-[(4-oxo-3H-isoquinolin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cc(CC2=NCC(=O)c3ccccc32)ccc1F
InChIInChI=1S/C17H12FNO3/c18-14-6-5-10(7-13(14)17(21)22)8-15-11-3-1-2-4-12(11)16(20)9-19-15/h1-7H,8-9H2,(H,21,22)
InChIKeyATGIBEPYTGGZIX-UHFFFAOYSA-N
XLogP2.75
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-{[2-(4-fluorophenyl)ethyl]amino}ethylidene)-1H-indene-1,3(2H)-dione
CID 135447512
1-benzoyl-3H-naphtho[1,2,3-de]quinoline-2,7-dione
CID 135411682
2-{1-[(4-fluorobenzyl)amino]ethylidene}-1H-indene-1,3(2H)-dione
CID 135411555
2-(3,4-Dihydroisoquinolin-1-yl) benzoic acid
CID 71518066
16-[Hydroxy(phenyl)methylidene]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13-heptaene-8,15-dione
CID 1040298
3-fluoro-4-[(E,3E)-3-hydroxyimino-3-(5,8,8-trimethyl-7H-naphthalen-2-yl)prop-1-enyl]benzoic acid
CID 11463098
3-fluoro-4-[(E,3Z)-3-hydroxyimino-3-(5,8,8-trimethyl-7H-naphthalen-2-yl)prop-1-enyl]benzoic acid
CID 60019137
5-(3,4-Dihydrophthalazine-1-carbonyl)-2-fluorobenzoic acid
CID 69621330
3-fluoro-4-[5-[3-methyl-4-(2-methylphenyl)phenyl]-4H-imidazol-2-yl]benzoic acid
CID 71017703
3-fluoro-4-[3-hydroxyimino-3-(5,8,8-trimethyl-7H-naphthalen-2-yl)prop-1-enyl]benzoic acid
CID 72971206
4-[3-[3,5-Bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid
CID 87091019
3-fluoro-4-[(Z)-3-hydroxyimino-3-(5,8,8-trimethyl-7H-naphthalen-2-yl)prop-1-enyl]benzoic acid
CID 87667973

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(4-oxo-3H-isoquinolin-1-yl)methyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[(4-oxo-3H-isoquinolin-1-yl)methyl]benzoic acid (CID 157126856) is 2-fluoro-5-[(4-oxo-3H-isoquinolin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[(4-oxo-3H-isoquinolin-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[(4-oxo-3H-isoquinolin-1-yl)methyl]benzoic acid is O=C(O)c1cc(CC2=NCC(=O)c3ccccc32)ccc1F.
What is the InChIKey of 2-fluoro-5-[(4-oxo-3H-isoquinolin-1-yl)methyl]benzoic acid?
The InChIKey is ATGIBEPYTGGZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO3/c18-14-6-5-10(7-13(14)17(21)22)8-15-11-3-1-2-4-12(11)16(20)9-19-15/h1-7H,8-9H2,(H,21,22).
What are the key properties of 2-fluoro-5-[(4-oxo-3H-isoquinolin-1-yl)methyl]benzoic acid?
2-fluoro-5-[(4-oxo-3H-isoquinolin-1-yl)methyl]benzoic acid has a molecular weight of 297.29 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(4-oxo-3H-isoquinolin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 157126856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).