6-fluoro-4-[2-(4-hydroxycyclohexyl)oxy-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one

C23H24FNO5S — CID 118021487

IUPAC6-fluoro-4-[2-(4-hydroxycyclohexyl)oxy-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2OC2CCC(O)CC2)c2cc(F)ccc2c1=O
InChIInChI=1S/C23H24FNO5S/c1-25-13-21(19-11-14(24)3-9-18(19)23(25)27)20-12-17(31(2,28)29)8-10-22(20)30-16-6-4-15(26)5-7-16/h3,8-13,15-16,26H,4-7H2,1-2H3
InChIKeyLIUACDNICWVNCA-UHFFFAOYSA-N
MW445.51 g/mol
LogP3.43
Rot. Bonds4

About 6-fluoro-4-[2-(4-hydroxycyclohexyl)oxy-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one

6-fluoro-4-[2-(4-hydroxycyclohexyl)oxy-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one (PubChem CID 118021487) has the molecular formula C23H24FNO5S and a molecular weight of 445.51 g/mol. Its IUPAC name is 6-fluoro-4-[2-(4-hydroxycyclohexyl)oxy-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name6-fluoro-4-[2-(4-hydroxycyclohexyl)oxy-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one
PubChem CID118021487
Molecular FormulaC23H24FNO5S
Molecular Weight445.51 g/mol
Exact Mass445.14
IUPAC Name6-fluoro-4-[2-(4-hydroxycyclohexyl)oxy-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2OC2CCC(O)CC2)c2cc(F)ccc2c1=O
InChIInChI=1S/C23H24FNO5S/c1-25-13-21(19-11-14(24)3-9-18(19)23(25)27)20-12-17(31(2,28)29)8-10-22(20)30-16-6-4-15(26)5-7-16/h3,8-13,15-16,26H,4-7H2,1-2H3
InChIKeyLIUACDNICWVNCA-UHFFFAOYSA-N
XLogP3.43
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-[2-(4-hydroxycyclohexyl)oxy-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one?
The IUPAC name of 6-fluoro-4-[2-(4-hydroxycyclohexyl)oxy-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one (CID 118021487) is 6-fluoro-4-[2-(4-hydroxycyclohexyl)oxy-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 6-fluoro-4-[2-(4-hydroxycyclohexyl)oxy-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one?
The canonical SMILES for 6-fluoro-4-[2-(4-hydroxycyclohexyl)oxy-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one is Cn1cc(-c2cc(S(C)(=O)=O)ccc2OC2CCC(O)CC2)c2cc(F)ccc2c1=O.
What is the InChIKey of 6-fluoro-4-[2-(4-hydroxycyclohexyl)oxy-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one?
The InChIKey is LIUACDNICWVNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO5S/c1-25-13-21(19-11-14(24)3-9-18(19)23(25)27)20-12-17(31(2,28)29)8-10-22(20)30-16-6-4-15(26)5-7-16/h3,8-13,15-16,26H,4-7H2,1-2H3.
What are the key properties of 6-fluoro-4-[2-(4-hydroxycyclohexyl)oxy-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one?
6-fluoro-4-[2-(4-hydroxycyclohexyl)oxy-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one has a molecular weight of 445.51 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-[2-(4-hydroxycyclohexyl)oxy-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 118021487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).