4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-6-fluoro-2-methylisoquinolin-1-one

C22H22FNO4S — CID 118023004

IUPAC4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-6-fluoro-2-methylisoquinolin-1-one
SMILESCCS(=O)(=O)c1ccc(OCC2CC2)c(-c2cn(C)c(=O)c3ccc(F)cc23)c1
InChIInChI=1S/C22H22FNO4S/c1-3-29(26,27)16-7-9-21(28-13-14-4-5-14)19(11-16)20-12-24(2)22(25)17-8-6-15(23)10-18(17)20/h6-12,14H,3-5,13H2,1-2H3
InChIKeyJKAZCBBXOKWWEH-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.93
Rot. Bonds6

About 4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-6-fluoro-2-methylisoquinolin-1-one

4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-6-fluoro-2-methylisoquinolin-1-one (PubChem CID 118023004) has the molecular formula C22H22FNO4S and a molecular weight of 415.49 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-6-fluoro-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-6-fluoro-2-methylisoquinolin-1-one
PubChem CID118023004
Molecular FormulaC22H22FNO4S
Molecular Weight415.49 g/mol
Exact Mass415.13
IUPAC Name4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-6-fluoro-2-methylisoquinolin-1-one
SMILESCCS(=O)(=O)c1ccc(OCC2CC2)c(-c2cn(C)c(=O)c3ccc(F)cc23)c1
InChIInChI=1S/C22H22FNO4S/c1-3-29(26,27)16-7-9-21(28-13-14-4-5-14)19(11-16)20-12-24(2)22(25)17-8-6-15(23)10-18(17)20/h6-12,14H,3-5,13H2,1-2H3
InChIKeyJKAZCBBXOKWWEH-UHFFFAOYSA-N
XLogP3.93
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-6-fluoro-2-methylisoquinolin-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 4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-6-fluoro-2-methylisoquinolin-1-one?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-6-fluoro-2-methylisoquinolin-1-one (CID 118023004) is 4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-6-fluoro-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-6-fluoro-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-6-fluoro-2-methylisoquinolin-1-one is CCS(=O)(=O)c1ccc(OCC2CC2)c(-c2cn(C)c(=O)c3ccc(F)cc23)c1.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-6-fluoro-2-methylisoquinolin-1-one?
The InChIKey is JKAZCBBXOKWWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO4S/c1-3-29(26,27)16-7-9-21(28-13-14-4-5-14)19(11-16)20-12-24(2)22(25)17-8-6-15(23)10-18(17)20/h6-12,14H,3-5,13H2,1-2H3.
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-6-fluoro-2-methylisoquinolin-1-one?
4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-6-fluoro-2-methylisoquinolin-1-one has a molecular weight of 415.49 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-5-ethylsulfonylphenyl]-6-fluoro-2-methylisoquinolin-1-one is sourced from PubChem (CID 118023004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).