methyl 2-(4-fluorophenyl)-1-oxoisoquinoline-4-carboxylate

C17H12FNO3 — CID 3613856

IUPACmethyl 2-(4-fluorophenyl)-1-oxoisoquinoline-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccc(F)cc2)c(=O)c2ccccc12
InChIInChI=1S/C17H12FNO3/c1-22-17(21)15-10-19(12-8-6-11(18)7-9-12)16(20)14-5-3-2-4-13(14)15/h2-10H,1H3
InChIKeyJFSOIMQHNZSTLP-UHFFFAOYSA-N
MW297.29 g/mol
LogP2.92
Rot. Bonds2

About methyl 2-(4-fluorophenyl)-1-oxoisoquinoline-4-carboxylate

methyl 2-(4-fluorophenyl)-1-oxoisoquinoline-4-carboxylate (PubChem CID 3613856) has the molecular formula C17H12FNO3 and a molecular weight of 297.29 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)-1-oxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)-1-oxoisoquinoline-4-carboxylate
PubChem CID3613856
Molecular FormulaC17H12FNO3
Molecular Weight297.29 g/mol
Exact Mass297.08
IUPAC Namemethyl 2-(4-fluorophenyl)-1-oxoisoquinoline-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccc(F)cc2)c(=O)c2ccccc12
InChIInChI=1S/C17H12FNO3/c1-22-17(21)15-10-19(12-8-6-11(18)7-9-12)16(20)14-5-3-2-4-13(14)15/h2-10H,1H3
InChIKeyJFSOIMQHNZSTLP-UHFFFAOYSA-N
XLogP2.92
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-N-(2-fluorophenyl)-2-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
CID 22334699
methyl-4'-[(N-phenylpentanamido)methyl]biphenyl-2-carboxylate
CID 118432349
1-Oxo-2-phenyl-1,2-dihydroisoquinoline-4-carboxylic acid
CID 1487869
N-(4-fluorophenyl)-N-methyl-1-oxo-1H-isochromene-4-carboxamide
CID 3245123
Methyl 1-oxo-2-phenyl-1,2-dihydro-4-isoquinolinecarboxylate
CID 1487878
2-(4-Fluorophenyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxylic acid
CID 3613859
Methyl 2-(4-chlorophenyl)-1-oxo-1,2-dihydro-4-isoquinolinecarboxylate
CID 2766382
ethyl 2-(5-anilino-2-oxo-1H-pyridin-3-yl)benzoate
CID 156717192
(3,4-Difluorophenyl)methyl 2-(4-methylphenyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxylate
CID 16031170
Methyl 2-{[3-(dimethylamino)benzoyl]amino}-1-oxo-1,2-dihydroisoquinoline-4-carboxylate
CID 3237522
N-(2-methylphenyl)-1-oxo-N-propylisochromene-4-carboxamide
CID 4176103
N-ethyl-N-(2-fluorophenyl)-1-oxoisochromene-4-carboxamide
CID 4176140

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenyl)-1-oxoisoquinoline-4-carboxylate?
The IUPAC name of methyl 2-(4-fluorophenyl)-1-oxoisoquinoline-4-carboxylate (CID 3613856) is methyl 2-(4-fluorophenyl)-1-oxoisoquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)-1-oxoisoquinoline-4-carboxylate?
The canonical SMILES for methyl 2-(4-fluorophenyl)-1-oxoisoquinoline-4-carboxylate is COC(=O)c1cn(-c2ccc(F)cc2)c(=O)c2ccccc12.
What is the InChIKey of methyl 2-(4-fluorophenyl)-1-oxoisoquinoline-4-carboxylate?
The InChIKey is JFSOIMQHNZSTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO3/c1-22-17(21)15-10-19(12-8-6-11(18)7-9-12)16(20)14-5-3-2-4-13(14)15/h2-10H,1H3.
What are the key properties of methyl 2-(4-fluorophenyl)-1-oxoisoquinoline-4-carboxylate?
methyl 2-(4-fluorophenyl)-1-oxoisoquinoline-4-carboxylate has a molecular weight of 297.29 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)-1-oxoisoquinoline-4-carboxylate is sourced from PubChem (CID 3613856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).