4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one

C21H20FNO4S — CID 118021832

IUPAC4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CC2)c2ccc(F)cc2c1=O
InChIInChI=1S/C21H20FNO4S/c1-23-11-19(16-7-5-14(22)9-18(16)21(23)24)17-10-15(28(2,25)26)6-8-20(17)27-12-13-3-4-13/h5-11,13H,3-4,12H2,1-2H3
InChIKeySAHBYBMZDQHFBT-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.54
Rot. Bonds5

About 4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one

4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one (PubChem CID 118021832) has the molecular formula C21H20FNO4S and a molecular weight of 401.46 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one
PubChem CID118021832
Molecular FormulaC21H20FNO4S
Molecular Weight401.46 g/mol
Exact Mass401.11
IUPAC Name4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CC2)c2ccc(F)cc2c1=O
InChIInChI=1S/C21H20FNO4S/c1-23-11-19(16-7-5-14(22)9-18(16)21(23)24)17-10-15(28(2,25)26)6-8-20(17)27-12-13-3-4-13/h5-11,13H,3-4,12H2,1-2H3
InChIKeySAHBYBMZDQHFBT-UHFFFAOYSA-N
XLogP3.54
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one (CID 118021832) is 4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one is Cn1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CC2)c2ccc(F)cc2c1=O.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one?
The InChIKey is SAHBYBMZDQHFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO4S/c1-23-11-19(16-7-5-14(22)9-18(16)21(23)24)17-10-15(28(2,25)26)6-8-20(17)27-12-13-3-4-13/h5-11,13H,3-4,12H2,1-2H3.
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one?
4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one has a molecular weight of 401.46 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one is sourced from PubChem (CID 118021832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).