4-(5-ethylsulfonyl-2-methoxyphenyl)-7-fluoro-2-methylisoquinolin-1-one

C19H18FNO4S — CID 118027894

IUPAC4-(5-ethylsulfonyl-2-methoxyphenyl)-7-fluoro-2-methylisoquinolin-1-one
SMILESCCS(=O)(=O)c1ccc(OC)c(-c2cn(C)c(=O)c3cc(F)ccc23)c1
InChIInChI=1S/C19H18FNO4S/c1-4-26(23,24)13-6-8-18(25-3)15(10-13)17-11-21(2)19(22)16-9-12(20)5-7-14(16)17/h5-11H,4H2,1-3H3
InChIKeyXLLPDMWXRQDJHB-UHFFFAOYSA-N
MW375.42 g/mol
LogP3.15
Rot. Bonds4

About 4-(5-ethylsulfonyl-2-methoxyphenyl)-7-fluoro-2-methylisoquinolin-1-one

4-(5-ethylsulfonyl-2-methoxyphenyl)-7-fluoro-2-methylisoquinolin-1-one (PubChem CID 118027894) has the molecular formula C19H18FNO4S and a molecular weight of 375.42 g/mol. Its IUPAC name is 4-(5-ethylsulfonyl-2-methoxyphenyl)-7-fluoro-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-(5-ethylsulfonyl-2-methoxyphenyl)-7-fluoro-2-methylisoquinolin-1-one
PubChem CID118027894
Molecular FormulaC19H18FNO4S
Molecular Weight375.42 g/mol
Exact Mass375.09
IUPAC Name4-(5-ethylsulfonyl-2-methoxyphenyl)-7-fluoro-2-methylisoquinolin-1-one
SMILESCCS(=O)(=O)c1ccc(OC)c(-c2cn(C)c(=O)c3cc(F)ccc23)c1
InChIInChI=1S/C19H18FNO4S/c1-4-26(23,24)13-6-8-18(25-3)15(10-13)17-11-21(2)19(22)16-9-12(20)5-7-14(16)17/h5-11H,4H2,1-3H3
InChIKeyXLLPDMWXRQDJHB-UHFFFAOYSA-N
XLogP3.15
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-ethylsulfonylphenyl)-7-fluoro-2-methylisoquinolin-1-one
CID 118021878
4-(5-ethylsulfonyl-2-methoxyphenyl)-2-methyl-6-(4-methylpyrazol-1-yl)isoquinolin-1-one
CID 118027936
4-(5-ethylsulfonyl-2-methoxyphenyl)-2-methyl-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-1-one
CID 118027947
4-[2-(cyclopropylmethylamino)-5-ethylsulfonylphenyl]-6-fluoro-2-methylisoquinolin-1-one;molecular hydrogen
CID 144832796
8-(5-ethylsulfonyl-2-methoxyphenyl)-6-methyl-2-(1-methylpyrazol-4-yl)pyrido[4,3-d]pyrimidin-5-one
CID 118028025
N-[4-(2,4-difluorophenoxy)-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
CID 118027928
4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-2-methylisoquinolin-1-one
CID 144832847
4-[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]-2-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 118022109
4-ethyl-7-fluoro-2-methylisoquinolin-1-one
CID 115063450
4-[3-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-7-fluoro-2-methylisoquinolin-1-one
CID 123249618
4-(2-ethoxy-5-ethylsulfonylphenyl)-2-methyl-6-(5-methyl-1H-pyrazol-4-yl)isoquinolin-1-one
CID 118025284
1-[4-(2-ethoxy-5-ethylsulfonylphenyl)-2-methyl-1-oxoisoquinolin-6-yl]pyrazole-4-carbonitrile
CID 118027964

Frequently Asked Questions

What is the IUPAC name of 4-(5-ethylsulfonyl-2-methoxyphenyl)-7-fluoro-2-methylisoquinolin-1-one?
The IUPAC name of 4-(5-ethylsulfonyl-2-methoxyphenyl)-7-fluoro-2-methylisoquinolin-1-one (CID 118027894) is 4-(5-ethylsulfonyl-2-methoxyphenyl)-7-fluoro-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-(5-ethylsulfonyl-2-methoxyphenyl)-7-fluoro-2-methylisoquinolin-1-one?
The canonical SMILES for 4-(5-ethylsulfonyl-2-methoxyphenyl)-7-fluoro-2-methylisoquinolin-1-one is CCS(=O)(=O)c1ccc(OC)c(-c2cn(C)c(=O)c3cc(F)ccc23)c1.
What is the InChIKey of 4-(5-ethylsulfonyl-2-methoxyphenyl)-7-fluoro-2-methylisoquinolin-1-one?
The InChIKey is XLLPDMWXRQDJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO4S/c1-4-26(23,24)13-6-8-18(25-3)15(10-13)17-11-21(2)19(22)16-9-12(20)5-7-14(16)17/h5-11H,4H2,1-3H3.
What are the key properties of 4-(5-ethylsulfonyl-2-methoxyphenyl)-7-fluoro-2-methylisoquinolin-1-one?
4-(5-ethylsulfonyl-2-methoxyphenyl)-7-fluoro-2-methylisoquinolin-1-one has a molecular weight of 375.42 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethylsulfonyl-2-methoxyphenyl)-7-fluoro-2-methylisoquinolin-1-one is sourced from PubChem (CID 118027894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).