8-fluoro-2-(4-methylphenyl)sulfonyl-4-propan-2-ylidene-3H-isoquinolin-1-one

C19H18FNO3S — CID 122214633

IUPAC8-fluoro-2-(4-methylphenyl)sulfonyl-4-propan-2-ylidene-3H-isoquinolin-1-one
SMILESCC(C)=C1CN(S(=O)(=O)c2ccc(C)cc2)C(=O)c2c(F)cccc21
InChIInChI=1S/C19H18FNO3S/c1-12(2)16-11-21(19(22)18-15(16)5-4-6-17(18)20)25(23,24)14-9-7-13(3)8-10-14/h4-10H,11H2,1-3H3
InChIKeyOCIXAFWTVJGPTA-UHFFFAOYSA-N
MW359.42 g/mol
LogP3.77
Rot. Bonds2

About 8-fluoro-2-(4-methylphenyl)sulfonyl-4-propan-2-ylidene-3H-isoquinolin-1-one

8-fluoro-2-(4-methylphenyl)sulfonyl-4-propan-2-ylidene-3H-isoquinolin-1-one (PubChem CID 122214633) has the molecular formula C19H18FNO3S and a molecular weight of 359.42 g/mol. Its IUPAC name is 8-fluoro-2-(4-methylphenyl)sulfonyl-4-propan-2-ylidene-3H-isoquinolin-1-one.

Molecular Properties

Compound Name8-fluoro-2-(4-methylphenyl)sulfonyl-4-propan-2-ylidene-3H-isoquinolin-1-one
PubChem CID122214633
Molecular FormulaC19H18FNO3S
Molecular Weight359.42 g/mol
Exact Mass359.10
IUPAC Name8-fluoro-2-(4-methylphenyl)sulfonyl-4-propan-2-ylidene-3H-isoquinolin-1-one
SMILESCC(C)=C1CN(S(=O)(=O)c2ccc(C)cc2)C(=O)c2c(F)cccc21
InChIInChI=1S/C19H18FNO3S/c1-12(2)16-11-21(19(22)18-15(16)5-4-6-17(18)20)25(23,24)14-9-7-13(3)8-10-14/h4-10H,11H2,1-3H3
InChIKeyOCIXAFWTVJGPTA-UHFFFAOYSA-N
XLogP3.77
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8-fluoro-2-(4-methylphenyl)sulfonyl-4-propan-2-ylidene-3H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-(4-methylphenyl)sulfonyl-4-propan-2-ylidene-3H-isoquinolin-1-one?
The IUPAC name of 8-fluoro-2-(4-methylphenyl)sulfonyl-4-propan-2-ylidene-3H-isoquinolin-1-one (CID 122214633) is 8-fluoro-2-(4-methylphenyl)sulfonyl-4-propan-2-ylidene-3H-isoquinolin-1-one.
What is the SMILES notation for 8-fluoro-2-(4-methylphenyl)sulfonyl-4-propan-2-ylidene-3H-isoquinolin-1-one?
The canonical SMILES for 8-fluoro-2-(4-methylphenyl)sulfonyl-4-propan-2-ylidene-3H-isoquinolin-1-one is CC(C)=C1CN(S(=O)(=O)c2ccc(C)cc2)C(=O)c2c(F)cccc21.
What is the InChIKey of 8-fluoro-2-(4-methylphenyl)sulfonyl-4-propan-2-ylidene-3H-isoquinolin-1-one?
The InChIKey is OCIXAFWTVJGPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO3S/c1-12(2)16-11-21(19(22)18-15(16)5-4-6-17(18)20)25(23,24)14-9-7-13(3)8-10-14/h4-10H,11H2,1-3H3.
What are the key properties of 8-fluoro-2-(4-methylphenyl)sulfonyl-4-propan-2-ylidene-3H-isoquinolin-1-one?
8-fluoro-2-(4-methylphenyl)sulfonyl-4-propan-2-ylidene-3H-isoquinolin-1-one has a molecular weight of 359.42 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-(4-methylphenyl)sulfonyl-4-propan-2-ylidene-3H-isoquinolin-1-one is sourced from PubChem (CID 122214633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).