4-[2-(cyclopropylmethylamino)-5-ethylsulfonylphenyl]-6-fluoro-2-methylisoquinolin-1-one;molecular hydrogen

C22H25FN2O3S — CID 144832796

IUPAC4-[2-(cyclopropylmethylamino)-5-ethylsulfonylphenyl]-6-fluoro-2-methylisoquinolin-1-one;molecular hydrogen
SMILESCCS(=O)(=O)c1ccc(NCC2CC2)c(-c2cn(C)c(=O)c3ccc(F)cc23)c1.[H][H]
InChIInChI=1S/C22H23FN2O3S.H2/c1-3-29(27,28)16-7-9-21(24-12-14-4-5-14)19(11-16)20-13-25(2)22(26)17-8-6-15(23)10-18(17)20;/h6-11,13-14,24H,3-5,12H2,1-2H3;1H
InChIKeyFTXXJDIYZRNXKX-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.21
Rot. Bonds6

About 4-[2-(cyclopropylmethylamino)-5-ethylsulfonylphenyl]-6-fluoro-2-methylisoquinolin-1-one;molecular hydrogen

4-[2-(cyclopropylmethylamino)-5-ethylsulfonylphenyl]-6-fluoro-2-methylisoquinolin-1-one;molecular hydrogen (PubChem CID 144832796) has the molecular formula C22H25FN2O3S and a molecular weight of 416.52 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethylamino)-5-ethylsulfonylphenyl]-6-fluoro-2-methylisoquinolin-1-one;molecular hydrogen.

Molecular Properties

Compound Name4-[2-(cyclopropylmethylamino)-5-ethylsulfonylphenyl]-6-fluoro-2-methylisoquinolin-1-one;molecular hydrogen
PubChem CID144832796
Molecular FormulaC22H25FN2O3S
Molecular Weight416.52 g/mol
Exact Mass416.16
IUPAC Name4-[2-(cyclopropylmethylamino)-5-ethylsulfonylphenyl]-6-fluoro-2-methylisoquinolin-1-one;molecular hydrogen
SMILESCCS(=O)(=O)c1ccc(NCC2CC2)c(-c2cn(C)c(=O)c3ccc(F)cc23)c1.[H][H]
InChIInChI=1S/C22H23FN2O3S.H2/c1-3-29(27,28)16-7-9-21(24-12-14-4-5-14)19(11-16)20-13-25(2)22(26)17-8-6-15(23)10-18(17)20;/h6-11,13-14,24H,3-5,12H2,1-2H3;1H
InChIKeyFTXXJDIYZRNXKX-UHFFFAOYSA-N
XLogP4.21
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-(cyclopropylmethylamino)-5-ethylsulfonylphenyl]-1,4-dimethylpyridin-2-one
CID 118021684
4-(5-ethylsulfonyl-2-methoxyphenyl)-7-fluoro-2-methylisoquinolin-1-one
CID 118027894
4-(3-ethylsulfonylphenyl)-7-fluoro-2-methylisoquinolin-1-one
CID 118021878
4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-2-methylisoquinolin-1-one
CID 144832847
4-[3-(cyclopropylmethoxy)-6-methylsulfonyl-2-pyridinyl]-6-fluoro-2-methylisoquinolin-1-one
CID 118022951
4-[2-(cyclopropylmethylamino)-5-ethylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135227160
N-[5-(cyclopropylmethoxy)-4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)pyrimidin-2-yl]ethanesulfonamide
CID 118022460
6-chloro-4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one
CID 118027910
4-[5-(cyclopropylsulfonimidoyl)-2-(2,4-difluoroanilino)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135226786
4-(3-aminophenyl)-6-fluoro-2-methylisoquinolin-1-one
CID 134310818
4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethylsulfonyl)aniline
CID 133284902
N-(cyclohexylmethyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-methylsulfonylaniline
CID 90416399

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethylamino)-5-ethylsulfonylphenyl]-6-fluoro-2-methylisoquinolin-1-one;molecular hydrogen?
The IUPAC name of 4-[2-(cyclopropylmethylamino)-5-ethylsulfonylphenyl]-6-fluoro-2-methylisoquinolin-1-one;molecular hydrogen (CID 144832796) is 4-[2-(cyclopropylmethylamino)-5-ethylsulfonylphenyl]-6-fluoro-2-methylisoquinolin-1-one;molecular hydrogen.
What is the SMILES notation for 4-[2-(cyclopropylmethylamino)-5-ethylsulfonylphenyl]-6-fluoro-2-methylisoquinolin-1-one;molecular hydrogen?
The canonical SMILES for 4-[2-(cyclopropylmethylamino)-5-ethylsulfonylphenyl]-6-fluoro-2-methylisoquinolin-1-one;molecular hydrogen is CCS(=O)(=O)c1ccc(NCC2CC2)c(-c2cn(C)c(=O)c3ccc(F)cc23)c1.[H][H].
What is the InChIKey of 4-[2-(cyclopropylmethylamino)-5-ethylsulfonylphenyl]-6-fluoro-2-methylisoquinolin-1-one;molecular hydrogen?
The InChIKey is FTXXJDIYZRNXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3S.H2/c1-3-29(27,28)16-7-9-21(24-12-14-4-5-14)19(11-16)20-13-25(2)22(26)17-8-6-15(23)10-18(17)20;/h6-11,13-14,24H,3-5,12H2,1-2H3;1H.
What are the key properties of 4-[2-(cyclopropylmethylamino)-5-ethylsulfonylphenyl]-6-fluoro-2-methylisoquinolin-1-one;molecular hydrogen?
4-[2-(cyclopropylmethylamino)-5-ethylsulfonylphenyl]-6-fluoro-2-methylisoquinolin-1-one;molecular hydrogen has a molecular weight of 416.52 g/mol, XLogP of 4.21, 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]-6-fluoro-2-methylisoquinolin-1-one;molecular hydrogen is sourced from PubChem (CID 144832796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).