2-(4-fluorophenyl)-3,8-dioxo-6,7-dihydro-5H-isoquinoline-4-carboxylic acid

C16H12FNO4 — CID 50742384

IUPAC2-(4-fluorophenyl)-3,8-dioxo-6,7-dihydro-5H-isoquinoline-4-carboxylic acid
SMILESO=C1CCCc2c1cn(-c1ccc(F)cc1)c(=O)c2C(=O)O
InChIInChI=1S/C16H12FNO4/c17-9-4-6-10(7-5-9)18-8-12-11(2-1-3-13(12)19)14(15(18)20)16(21)22/h4-8H,1-3H2,(H,21,22)
InChIKeyNLYMHBXHCKWJKG-UHFFFAOYSA-N
MW301.27 g/mol
LogP2.19
Rot. Bonds2

About 2-(4-fluorophenyl)-3,8-dioxo-6,7-dihydro-5H-isoquinoline-4-carboxylic acid

2-(4-fluorophenyl)-3,8-dioxo-6,7-dihydro-5H-isoquinoline-4-carboxylic acid (PubChem CID 50742384) has the molecular formula C16H12FNO4 and a molecular weight of 301.27 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3,8-dioxo-6,7-dihydro-5H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3,8-dioxo-6,7-dihydro-5H-isoquinoline-4-carboxylic acid
PubChem CID50742384
Molecular FormulaC16H12FNO4
Molecular Weight301.27 g/mol
Exact Mass301.08
IUPAC Name2-(4-fluorophenyl)-3,8-dioxo-6,7-dihydro-5H-isoquinoline-4-carboxylic acid
SMILESO=C1CCCc2c1cn(-c1ccc(F)cc1)c(=O)c2C(=O)O
InChIInChI=1S/C16H12FNO4/c17-9-4-6-10(7-5-9)18-8-12-11(2-1-3-13(12)19)14(15(18)20)16(21)22/h4-8H,1-3H2,(H,21,22)
InChIKeyNLYMHBXHCKWJKG-UHFFFAOYSA-N
XLogP2.19
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroisoquinoline-3,8-dione
CID 53101762
N-(2-fluorophenyl)-2-(4-fluorophenyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
CID 53101625
1-(4-fluorophenyl)-2-oxopyridine-3-carboxylic acid
CID 21081527
2-(4-fluorophenyl)-1-oxoisoquinoline-4-carboxylic acid
CID 3613859
N-(2-chlorophenyl)-2-(4-fluorophenyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
CID 53101694
2-(4-fluorophenyl)-N-(3-methoxypropyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
CID 53101644
2-(4-fluorophenyl)-6,6-dimethyl-N-(3-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
CID 53101717
N-(3-chlorophenyl)-2-(4-fluorophenyl)-N,6,6-trimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
CID 53101660
7-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-fluorophenyl)-3-oxo-6,8-dihydro-5H-2,7-naphthyridine-4-carboxamide
CID 176503901
1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxylic acid
CID 58368347
1-(4-fluorophenyl)-6-oxopyrimidine-5-carboxylic acid
CID 137153602
7-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-1-carbonyl]-2-(4-fluorophenyl)-3-oxo-6,8-dihydro-5H-2,7-naphthyridine-4-carboxamide
CID 176501688

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3,8-dioxo-6,7-dihydro-5H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-3,8-dioxo-6,7-dihydro-5H-isoquinoline-4-carboxylic acid (CID 50742384) is 2-(4-fluorophenyl)-3,8-dioxo-6,7-dihydro-5H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-3,8-dioxo-6,7-dihydro-5H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-3,8-dioxo-6,7-dihydro-5H-isoquinoline-4-carboxylic acid is O=C1CCCc2c1cn(-c1ccc(F)cc1)c(=O)c2C(=O)O.
What is the InChIKey of 2-(4-fluorophenyl)-3,8-dioxo-6,7-dihydro-5H-isoquinoline-4-carboxylic acid?
The InChIKey is NLYMHBXHCKWJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO4/c17-9-4-6-10(7-5-9)18-8-12-11(2-1-3-13(12)19)14(15(18)20)16(21)22/h4-8H,1-3H2,(H,21,22).
What are the key properties of 2-(4-fluorophenyl)-3,8-dioxo-6,7-dihydro-5H-isoquinoline-4-carboxylic acid?
2-(4-fluorophenyl)-3,8-dioxo-6,7-dihydro-5H-isoquinoline-4-carboxylic acid has a molecular weight of 301.27 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3,8-dioxo-6,7-dihydro-5H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 50742384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).