6-fluoro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid

C24H18FNO5S — CID 23060878

IUPAC6-fluoro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Cn2c(C(=O)O)c(-c3ccccc3)c3cc(F)ccc3c2=O)cc1
InChIInChI=1S/C24H18FNO5S/c1-32(30,31)18-10-7-15(8-11-18)14-26-22(24(28)29)21(16-5-3-2-4-6-16)20-13-17(25)9-12-19(20)23(26)27/h2-13H,14H2,1H3,(H,28,29)
InChIKeyKKNHVOQAQOVNIV-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.96
Rot. Bonds5

About 6-fluoro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid

6-fluoro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid (PubChem CID 23060878) has the molecular formula C24H18FNO5S and a molecular weight of 451.48 g/mol. Its IUPAC name is 6-fluoro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
PubChem CID23060878
Molecular FormulaC24H18FNO5S
Molecular Weight451.48 g/mol
Exact Mass451.09
IUPAC Name6-fluoro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Cn2c(C(=O)O)c(-c3ccccc3)c3cc(F)ccc3c2=O)cc1
InChIInChI=1S/C24H18FNO5S/c1-32(30,31)18-10-7-15(8-11-18)14-26-22(24(28)29)21(16-5-3-2-4-6-16)20-13-17(25)9-12-19(20)23(26)27/h2-13H,14H2,1H3,(H,28,29)
InChIKeyKKNHVOQAQOVNIV-UHFFFAOYSA-N
XLogP3.96
TPSA93.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-carboxyphenyl)methyl]-6-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060606
methyl 2-benzyl-6-chloro-4-(4-methylsulfonylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 69157131
6-bromo-2-[[4-(methanesulfonamido)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060549
2-benzyl-6-butyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060628
2-[(4-carboxyphenyl)methyl]-6-chloro-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060646
6-chloro-4-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylic acid
CID 54681551
ethyl 2-amino-4-[6-bromo-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinolin-3-yl]-4-oxobut-2-enoate
CID 69155524
2-[(4-acetamidophenyl)methyl]-6-bromo-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060973
6-bromo-2-[(4-methylsulfinylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060870
2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylic acid
CID 23060617
6-bromo-2-[[4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060638
4-amino-1-[(4-methylsulfonylphenyl)methyl]-3-phenylindole-2-carboxylic acid
CID 174521175

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The IUPAC name of 6-fluoro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid (CID 23060878) is 6-fluoro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The canonical SMILES for 6-fluoro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid is CS(=O)(=O)c1ccc(Cn2c(C(=O)O)c(-c3ccccc3)c3cc(F)ccc3c2=O)cc1.
What is the InChIKey of 6-fluoro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
The InChIKey is KKNHVOQAQOVNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FNO5S/c1-32(30,31)18-10-7-15(8-11-18)14-26-22(24(28)29)21(16-5-3-2-4-6-16)20-13-17(25)9-12-19(20)23(26)27/h2-13H,14H2,1H3,(H,28,29).
What are the key properties of 6-fluoro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid?
6-fluoro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid has a molecular weight of 451.48 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid is sourced from PubChem (CID 23060878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).