4-[2-(cyclopropylmethylamino)-5-ethylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one

C22H23FN2O3S — CID 118022511

IUPAC4-[2-(cyclopropylmethylamino)-5-ethylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one
SMILESCCS(=O)(=O)c1ccc(NCC2CC2)c(-c2cn(C)c(=O)c3cc(F)ccc23)c1
InChIInChI=1S/C22H23FN2O3S/c1-3-29(27,28)16-7-9-21(24-12-14-4-5-14)18(11-16)20-13-25(2)22(26)19-10-15(23)6-8-17(19)20/h6-11,13-14,24H,3-5,12H2,1-2H3
InChIKeyHRKMXMKJFSTWOC-UHFFFAOYSA-N
MW414.50 g/mol
LogP3.96
Rot. Bonds6

About 4-[2-(cyclopropylmethylamino)-5-ethylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one

4-[2-(cyclopropylmethylamino)-5-ethylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one (PubChem CID 118022511) has the molecular formula C22H23FN2O3S and a molecular weight of 414.50 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethylamino)-5-ethylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[2-(cyclopropylmethylamino)-5-ethylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one
PubChem CID118022511
Molecular FormulaC22H23FN2O3S
Molecular Weight414.50 g/mol
Exact Mass414.14
IUPAC Name4-[2-(cyclopropylmethylamino)-5-ethylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one
SMILESCCS(=O)(=O)c1ccc(NCC2CC2)c(-c2cn(C)c(=O)c3cc(F)ccc23)c1
InChIInChI=1S/C22H23FN2O3S/c1-3-29(27,28)16-7-9-21(24-12-14-4-5-14)18(11-16)20-13-25(2)22(26)19-10-15(23)6-8-17(19)20/h6-11,13-14,24H,3-5,12H2,1-2H3
InChIKeyHRKMXMKJFSTWOC-UHFFFAOYSA-N
XLogP3.96
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethylamino)-5-ethylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one?
The IUPAC name of 4-[2-(cyclopropylmethylamino)-5-ethylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one (CID 118022511) is 4-[2-(cyclopropylmethylamino)-5-ethylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[2-(cyclopropylmethylamino)-5-ethylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[2-(cyclopropylmethylamino)-5-ethylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one is CCS(=O)(=O)c1ccc(NCC2CC2)c(-c2cn(C)c(=O)c3cc(F)ccc23)c1.
What is the InChIKey of 4-[2-(cyclopropylmethylamino)-5-ethylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one?
The InChIKey is HRKMXMKJFSTWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3S/c1-3-29(27,28)16-7-9-21(24-12-14-4-5-14)18(11-16)20-13-25(2)22(26)19-10-15(23)6-8-17(19)20/h6-11,13-14,24H,3-5,12H2,1-2H3.
What are the key properties of 4-[2-(cyclopropylmethylamino)-5-ethylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one?
4-[2-(cyclopropylmethylamino)-5-ethylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one has a molecular weight of 414.50 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethylamino)-5-ethylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one is sourced from PubChem (CID 118022511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).