4-[5-ethylsulfonyl-2-(4-hydroxycyclohexyl)oxyphenyl]-7-fluoro-2-methylisoquinolin-1-one

C24H26FNO5S — CID 118022054

IUPAC4-[5-ethylsulfonyl-2-(4-hydroxycyclohexyl)oxyphenyl]-7-fluoro-2-methylisoquinolin-1-one
SMILESCCS(=O)(=O)c1ccc(OC2CCC(O)CC2)c(-c2cn(C)c(=O)c3cc(F)ccc23)c1
InChIInChI=1S/C24H26FNO5S/c1-3-32(29,30)18-9-11-23(31-17-7-5-16(27)6-8-17)20(13-18)22-14-26(2)24(28)21-12-15(25)4-10-19(21)22/h4,9-14,16-17,27H,3,5-8H2,1-2H3
InChIKeyKUQQNXCPTAGBCT-UHFFFAOYSA-N
MW459.54 g/mol
LogP3.82
Rot. Bonds5

About 4-[5-ethylsulfonyl-2-(4-hydroxycyclohexyl)oxyphenyl]-7-fluoro-2-methylisoquinolin-1-one

4-[5-ethylsulfonyl-2-(4-hydroxycyclohexyl)oxyphenyl]-7-fluoro-2-methylisoquinolin-1-one (PubChem CID 118022054) has the molecular formula C24H26FNO5S and a molecular weight of 459.54 g/mol. Its IUPAC name is 4-[5-ethylsulfonyl-2-(4-hydroxycyclohexyl)oxyphenyl]-7-fluoro-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[5-ethylsulfonyl-2-(4-hydroxycyclohexyl)oxyphenyl]-7-fluoro-2-methylisoquinolin-1-one
PubChem CID118022054
Molecular FormulaC24H26FNO5S
Molecular Weight459.54 g/mol
Exact Mass459.15
IUPAC Name4-[5-ethylsulfonyl-2-(4-hydroxycyclohexyl)oxyphenyl]-7-fluoro-2-methylisoquinolin-1-one
SMILESCCS(=O)(=O)c1ccc(OC2CCC(O)CC2)c(-c2cn(C)c(=O)c3cc(F)ccc23)c1
InChIInChI=1S/C24H26FNO5S/c1-3-32(29,30)18-9-11-23(31-17-7-5-16(27)6-8-17)20(13-18)22-14-26(2)24(28)21-12-15(25)4-10-19(21)22/h4,9-14,16-17,27H,3,5-8H2,1-2H3
InChIKeyKUQQNXCPTAGBCT-UHFFFAOYSA-N
XLogP3.82
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-ethylsulfonyl-2-(4-hydroxycyclohexyl)oxyphenyl]-7-fluoro-2-methylisoquinolin-1-one?
The IUPAC name of 4-[5-ethylsulfonyl-2-(4-hydroxycyclohexyl)oxyphenyl]-7-fluoro-2-methylisoquinolin-1-one (CID 118022054) is 4-[5-ethylsulfonyl-2-(4-hydroxycyclohexyl)oxyphenyl]-7-fluoro-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[5-ethylsulfonyl-2-(4-hydroxycyclohexyl)oxyphenyl]-7-fluoro-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[5-ethylsulfonyl-2-(4-hydroxycyclohexyl)oxyphenyl]-7-fluoro-2-methylisoquinolin-1-one is CCS(=O)(=O)c1ccc(OC2CCC(O)CC2)c(-c2cn(C)c(=O)c3cc(F)ccc23)c1.
What is the InChIKey of 4-[5-ethylsulfonyl-2-(4-hydroxycyclohexyl)oxyphenyl]-7-fluoro-2-methylisoquinolin-1-one?
The InChIKey is KUQQNXCPTAGBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO5S/c1-3-32(29,30)18-9-11-23(31-17-7-5-16(27)6-8-17)20(13-18)22-14-26(2)24(28)21-12-15(25)4-10-19(21)22/h4,9-14,16-17,27H,3,5-8H2,1-2H3.
What are the key properties of 4-[5-ethylsulfonyl-2-(4-hydroxycyclohexyl)oxyphenyl]-7-fluoro-2-methylisoquinolin-1-one?
4-[5-ethylsulfonyl-2-(4-hydroxycyclohexyl)oxyphenyl]-7-fluoro-2-methylisoquinolin-1-one has a molecular weight of 459.54 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethylsulfonyl-2-(4-hydroxycyclohexyl)oxyphenyl]-7-fluoro-2-methylisoquinolin-1-one is sourced from PubChem (CID 118022054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).