4-[4-fluoro-2-methoxy-5-(methylsulfinylmethyl)phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one

C23H22FN3O3S — CID 146599931

IUPAC4-[4-fluoro-2-methoxy-5-(methylsulfinylmethyl)phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
SMILESCOc1cc(F)c(CS(C)=O)cc1-c1cn(C)c(=O)c2ccc(-c3cnn(C)c3)cc12
InChIInChI=1S/C23H22FN3O3S/c1-26-12-20(19-8-15(13-31(4)29)21(24)9-22(19)30-3)18-7-14(5-6-17(18)23(26)28)16-10-25-27(2)11-16/h5-12H,13H2,1-4H3
InChIKeyVDKABHUMPINTMJ-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.63
Rot. Bonds5

About 4-[4-fluoro-2-methoxy-5-(methylsulfinylmethyl)phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one

4-[4-fluoro-2-methoxy-5-(methylsulfinylmethyl)phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one (PubChem CID 146599931) has the molecular formula C23H22FN3O3S and a molecular weight of 439.51 g/mol. Its IUPAC name is 4-[4-fluoro-2-methoxy-5-(methylsulfinylmethyl)phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one.

Molecular Properties

Compound Name4-[4-fluoro-2-methoxy-5-(methylsulfinylmethyl)phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
PubChem CID146599931
Molecular FormulaC23H22FN3O3S
Molecular Weight439.51 g/mol
Exact Mass439.14
IUPAC Name4-[4-fluoro-2-methoxy-5-(methylsulfinylmethyl)phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
SMILESCOc1cc(F)c(CS(C)=O)cc1-c1cn(C)c(=O)c2ccc(-c3cnn(C)c3)cc12
InChIInChI=1S/C23H22FN3O3S/c1-26-12-20(19-8-15(13-31(4)29)21(24)9-22(19)30-3)18-7-14(5-6-17(18)23(26)28)16-10-25-27(2)11-16/h5-12H,13H2,1-4H3
InChIKeyVDKABHUMPINTMJ-UHFFFAOYSA-N
XLogP3.63
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-fluoro-2-methoxy-5-(methylsulfinylmethyl)phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)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 4-[4-fluoro-2-methoxy-5-(methylsulfinylmethyl)phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The IUPAC name of 4-[4-fluoro-2-methoxy-5-(methylsulfinylmethyl)phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one (CID 146599931) is 4-[4-fluoro-2-methoxy-5-(methylsulfinylmethyl)phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one.
What is the SMILES notation for 4-[4-fluoro-2-methoxy-5-(methylsulfinylmethyl)phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The canonical SMILES for 4-[4-fluoro-2-methoxy-5-(methylsulfinylmethyl)phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one is COc1cc(F)c(CS(C)=O)cc1-c1cn(C)c(=O)c2ccc(-c3cnn(C)c3)cc12.
What is the InChIKey of 4-[4-fluoro-2-methoxy-5-(methylsulfinylmethyl)phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one?
The InChIKey is VDKABHUMPINTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3S/c1-26-12-20(19-8-15(13-31(4)29)21(24)9-22(19)30-3)18-7-14(5-6-17(18)23(26)28)16-10-25-27(2)11-16/h5-12H,13H2,1-4H3.
What are the key properties of 4-[4-fluoro-2-methoxy-5-(methylsulfinylmethyl)phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one?
4-[4-fluoro-2-methoxy-5-(methylsulfinylmethyl)phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one has a molecular weight of 439.51 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-methoxy-5-(methylsulfinylmethyl)phenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one is sourced from PubChem (CID 146599931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).