4-[4-(2,4-difluorophenoxy)-1-(methylsulfonylmethyl)-6-oxo-3-pyridinyl]-2-methylisoquinolin-1-one

C23H18F2N2O5S — CID 118021969

IUPAC4-[4-(2,4-difluorophenoxy)-1-(methylsulfonylmethyl)-6-oxo-3-pyridinyl]-2-methylisoquinolin-1-one
SMILESCn1cc(-c2cn(CS(C)(=O)=O)c(=O)cc2Oc2ccc(F)cc2F)c2ccccc2c1=O
InChIInChI=1S/C23H18F2N2O5S/c1-26-11-17(15-5-3-4-6-16(15)23(26)29)18-12-27(13-33(2,30)31)22(28)10-21(18)32-20-8-7-14(24)9-19(20)25/h3-12H,13H2,1-2H3
InChIKeyFIFVWPJXGCUOIT-UHFFFAOYSA-N
MW472.47 g/mol
LogP3.44
Rot. Bonds5

About 4-[4-(2,4-difluorophenoxy)-1-(methylsulfonylmethyl)-6-oxo-3-pyridinyl]-2-methylisoquinolin-1-one

4-[4-(2,4-difluorophenoxy)-1-(methylsulfonylmethyl)-6-oxo-3-pyridinyl]-2-methylisoquinolin-1-one (PubChem CID 118021969) has the molecular formula C23H18F2N2O5S and a molecular weight of 472.47 g/mol. Its IUPAC name is 4-[4-(2,4-difluorophenoxy)-1-(methylsulfonylmethyl)-6-oxo-3-pyridinyl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[4-(2,4-difluorophenoxy)-1-(methylsulfonylmethyl)-6-oxo-3-pyridinyl]-2-methylisoquinolin-1-one
PubChem CID118021969
Molecular FormulaC23H18F2N2O5S
Molecular Weight472.47 g/mol
Exact Mass472.09
IUPAC Name4-[4-(2,4-difluorophenoxy)-1-(methylsulfonylmethyl)-6-oxo-3-pyridinyl]-2-methylisoquinolin-1-one
SMILESCn1cc(-c2cn(CS(C)(=O)=O)c(=O)cc2Oc2ccc(F)cc2F)c2ccccc2c1=O
InChIInChI=1S/C23H18F2N2O5S/c1-26-11-17(15-5-3-4-6-16(15)23(26)29)18-12-27(13-33(2,30)31)22(28)10-21(18)32-20-8-7-14(24)9-19(20)25/h3-12H,13H2,1-2H3
InChIKeyFIFVWPJXGCUOIT-UHFFFAOYSA-N
XLogP3.44
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-difluorophenoxy)-1-(methylsulfonylmethyl)-6-oxo-3-pyridinyl]-2-methylisoquinolin-1-one?
The IUPAC name of 4-[4-(2,4-difluorophenoxy)-1-(methylsulfonylmethyl)-6-oxo-3-pyridinyl]-2-methylisoquinolin-1-one (CID 118021969) is 4-[4-(2,4-difluorophenoxy)-1-(methylsulfonylmethyl)-6-oxo-3-pyridinyl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[4-(2,4-difluorophenoxy)-1-(methylsulfonylmethyl)-6-oxo-3-pyridinyl]-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[4-(2,4-difluorophenoxy)-1-(methylsulfonylmethyl)-6-oxo-3-pyridinyl]-2-methylisoquinolin-1-one is Cn1cc(-c2cn(CS(C)(=O)=O)c(=O)cc2Oc2ccc(F)cc2F)c2ccccc2c1=O.
What is the InChIKey of 4-[4-(2,4-difluorophenoxy)-1-(methylsulfonylmethyl)-6-oxo-3-pyridinyl]-2-methylisoquinolin-1-one?
The InChIKey is FIFVWPJXGCUOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O5S/c1-26-11-17(15-5-3-4-6-16(15)23(26)29)18-12-27(13-33(2,30)31)22(28)10-21(18)32-20-8-7-14(24)9-19(20)25/h3-12H,13H2,1-2H3.
What are the key properties of 4-[4-(2,4-difluorophenoxy)-1-(methylsulfonylmethyl)-6-oxo-3-pyridinyl]-2-methylisoquinolin-1-one?
4-[4-(2,4-difluorophenoxy)-1-(methylsulfonylmethyl)-6-oxo-3-pyridinyl]-2-methylisoquinolin-1-one has a molecular weight of 472.47 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-difluorophenoxy)-1-(methylsulfonylmethyl)-6-oxo-3-pyridinyl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 118021969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).