methyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate

C24H17ClFNO3 — CID 69156801

IUPACmethyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)c2cc(Cl)ccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C24H17ClFNO3/c1-30-24(29)22-21(16-7-10-18(26)11-8-16)20-13-17(25)9-12-19(20)23(28)27(22)14-15-5-3-2-4-6-15/h2-13H,14H2,1H3
InChIKeyIMCOOKFWBKZBLI-UHFFFAOYSA-N
MW421.86 g/mol
LogP5.30
Rot. Bonds4

About methyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate

methyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate (PubChem CID 69156801) has the molecular formula C24H17ClFNO3 and a molecular weight of 421.86 g/mol. Its IUPAC name is methyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate
PubChem CID69156801
Molecular FormulaC24H17ClFNO3
Molecular Weight421.86 g/mol
Exact Mass421.09
IUPAC Namemethyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)c2cc(Cl)ccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C24H17ClFNO3/c1-30-24(29)22-21(16-7-10-18(26)11-8-16)20-13-17(25)9-12-19(20)23(28)27(22)14-15-5-3-2-4-6-15/h2-13H,14H2,1H3
InChIKeyIMCOOKFWBKZBLI-UHFFFAOYSA-N
XLogP5.30
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.86
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate 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

methyl 2-benzyl-6-chloro-4-(4-methylsulfonylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 69157131
2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylic acid
CID 23060617
2-[(4-carboxyphenyl)methyl]-6-chloro-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060646
4-[[6-(benzylamino)-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl]methyl]benzoic acid
CID 69155574
methyl 1-benzyl-5-fluoro-3,4-diphenylpyrrole-2-carboxylate
CID 175003273
2-benzyl-6-chloro-4-[3-(hydroxymethyl)phenyl]-1-oxoisoquinoline-3-carboxylic acid
CID 23060895
methyl 6-bromo-2-[(3,4-dimethylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 69155583
5-benzyl-2-chloro-9-fluorophenanthridin-6-one
CID 134974780
methyl 6-bromo-2-[[4-(methoxycarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 87716861
methyl 6-chloro-4-[5-(hydroxymethyl)thiophen-2-yl]-2-[(4-methoxycarbonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylate
CID 139995820
methyl 6-bromo-2-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 69155764
6-fluoro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060878

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate?
The IUPAC name of methyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate (CID 69156801) is methyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate is COC(=O)c1c(-c2ccc(F)cc2)c2cc(Cl)ccc2c(=O)n1Cc1ccccc1.
What is the InChIKey of methyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate?
The InChIKey is IMCOOKFWBKZBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClFNO3/c1-30-24(29)22-21(16-7-10-18(26)11-8-16)20-13-17(25)9-12-19(20)23(28)27(22)14-15-5-3-2-4-6-15/h2-13H,14H2,1H3.
What are the key properties of methyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate?
methyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate has a molecular weight of 421.86 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate is sourced from PubChem (CID 69156801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).