4-[6-[2-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanoic acid

C26H31FN2O6S — CID 129217582

IUPAC4-[6-[2-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanoic acid
SMILESCOCCN(C)Cc1ccc(-c2ccc3c(=O)n(CCC(C)(C(=O)O)S(C)(=O)=O)ccc3c2)c(F)c1
InChIInChI=1S/C26H31FN2O6S/c1-26(25(31)32,36(4,33)34)10-12-29-11-9-20-16-19(6-8-22(20)24(29)30)21-7-5-18(15-23(21)27)17-28(2)13-14-35-3/h5-9,11,15-16H,10,12-14,17H2,1-4H3,(H,31,32)
InChIKeyYXZHRMAWRXJAJI-UHFFFAOYSA-N
MW518.61 g/mol
LogP3.16
Rot. Bonds11

About 4-[6-[2-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanoic acid

4-[6-[2-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanoic acid (PubChem CID 129217582) has the molecular formula C26H31FN2O6S and a molecular weight of 518.61 g/mol. Its IUPAC name is 4-[6-[2-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name4-[6-[2-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanoic acid
PubChem CID129217582
Molecular FormulaC26H31FN2O6S
Molecular Weight518.61 g/mol
Exact Mass518.19
IUPAC Name4-[6-[2-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanoic acid
SMILESCOCCN(C)Cc1ccc(-c2ccc3c(=O)n(CCC(C)(C(=O)O)S(C)(=O)=O)ccc3c2)c(F)c1
InChIInChI=1S/C26H31FN2O6S/c1-26(25(31)32,36(4,33)34)10-12-29-11-9-20-16-19(6-8-22(20)24(29)30)21-7-5-18(15-23(21)27)17-28(2)13-14-35-3/h5-9,11,15-16H,10,12-14,17H2,1-4H3,(H,31,32)
InChIKeyYXZHRMAWRXJAJI-UHFFFAOYSA-N
XLogP3.16
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanoic acid?
The IUPAC name of 4-[6-[2-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanoic acid (CID 129217582) is 4-[6-[2-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanoic acid.
What is the SMILES notation for 4-[6-[2-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanoic acid?
The canonical SMILES for 4-[6-[2-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanoic acid is COCCN(C)Cc1ccc(-c2ccc3c(=O)n(CCC(C)(C(=O)O)S(C)(=O)=O)ccc3c2)c(F)c1.
What is the InChIKey of 4-[6-[2-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanoic acid?
The InChIKey is YXZHRMAWRXJAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O6S/c1-26(25(31)32,36(4,33)34)10-12-29-11-9-20-16-19(6-8-22(20)24(29)30)21-7-5-18(15-23(21)27)17-28(2)13-14-35-3/h5-9,11,15-16H,10,12-14,17H2,1-4H3,(H,31,32).
What are the key properties of 4-[6-[2-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanoic acid?
4-[6-[2-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanoic acid has a molecular weight of 518.61 g/mol, XLogP of 3.16, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanoic acid is sourced from PubChem (CID 129217582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).