4-(2-fluoro-5-methylsulfonylphenyl)-2-methylisoquinolin-1-one

C17H14FNO3S — CID 118021901

IUPAC4-(2-fluoro-5-methylsulfonylphenyl)-2-methylisoquinolin-1-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2F)c2ccccc2c1=O
InChIInChI=1S/C17H14FNO3S/c1-19-10-15(12-5-3-4-6-13(12)17(19)20)14-9-11(23(2,21)22)7-8-16(14)18/h3-10H,1-2H3
InChIKeySZDTWYHGEOMUQL-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.75
Rot. Bonds2

About 4-(2-fluoro-5-methylsulfonylphenyl)-2-methylisoquinolin-1-one

4-(2-fluoro-5-methylsulfonylphenyl)-2-methylisoquinolin-1-one (PubChem CID 118021901) has the molecular formula C17H14FNO3S and a molecular weight of 331.37 g/mol. Its IUPAC name is 4-(2-fluoro-5-methylsulfonylphenyl)-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-(2-fluoro-5-methylsulfonylphenyl)-2-methylisoquinolin-1-one
PubChem CID118021901
Molecular FormulaC17H14FNO3S
Molecular Weight331.37 g/mol
Exact Mass331.07
IUPAC Name4-(2-fluoro-5-methylsulfonylphenyl)-2-methylisoquinolin-1-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2F)c2ccccc2c1=O
InChIInChI=1S/C17H14FNO3S/c1-19-10-15(12-5-3-4-6-13(12)17(19)20)14-9-11(23(2,21)22)7-8-16(14)18/h3-10H,1-2H3
InChIKeySZDTWYHGEOMUQL-UHFFFAOYSA-N
XLogP2.75
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-5-methylsulfonylphenyl)-2-methylisoquinolin-1-one?
The IUPAC name of 4-(2-fluoro-5-methylsulfonylphenyl)-2-methylisoquinolin-1-one (CID 118021901) is 4-(2-fluoro-5-methylsulfonylphenyl)-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-(2-fluoro-5-methylsulfonylphenyl)-2-methylisoquinolin-1-one?
The canonical SMILES for 4-(2-fluoro-5-methylsulfonylphenyl)-2-methylisoquinolin-1-one is Cn1cc(-c2cc(S(C)(=O)=O)ccc2F)c2ccccc2c1=O.
What is the InChIKey of 4-(2-fluoro-5-methylsulfonylphenyl)-2-methylisoquinolin-1-one?
The InChIKey is SZDTWYHGEOMUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO3S/c1-19-10-15(12-5-3-4-6-13(12)17(19)20)14-9-11(23(2,21)22)7-8-16(14)18/h3-10H,1-2H3.
What are the key properties of 4-(2-fluoro-5-methylsulfonylphenyl)-2-methylisoquinolin-1-one?
4-(2-fluoro-5-methylsulfonylphenyl)-2-methylisoquinolin-1-one has a molecular weight of 331.37 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-5-methylsulfonylphenyl)-2-methylisoquinolin-1-one is sourced from PubChem (CID 118021901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).