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

C21H21FN2O3S — CID 118022104

IUPAC4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2NCC2CC2)c2ccc(F)cc2c1=O
InChIInChI=1S/C21H21FN2O3S/c1-24-12-19(16-7-5-14(22)9-18(16)21(24)25)17-10-15(28(2,26)27)6-8-20(17)23-11-13-3-4-13/h5-10,12-13,23H,3-4,11H2,1-2H3
InChIKeyVZZGFPYGXOOQHB-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.57
Rot. Bonds5

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

4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one (PubChem CID 118022104) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one
PubChem CID118022104
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Name4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2NCC2CC2)c2ccc(F)cc2c1=O
InChIInChI=1S/C21H21FN2O3S/c1-24-12-19(16-7-5-14(22)9-18(16)21(24)25)17-10-15(28(2,26)27)6-8-20(17)23-11-13-3-4-13/h5-10,12-13,23H,3-4,11H2,1-2H3
InChIKeyVZZGFPYGXOOQHB-UHFFFAOYSA-N
XLogP3.57
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Gsk575594A
CID 59822766
1-[2-Fluoro-4-(methylsulfonyl)phenyl]-4-{[4-(methylsulfonyl)-2-biphenylyl]carbonyl}piperazine
CID 11854550
N-(3-cyclopropyl-4-fluorophenyl)-3-(propan-2-ylsulfamoyl)benzamide
CID 118396943
(R)-2-Methyl-N-(2-methyl-4-(N-(1-(1-methylpiperidin-4-yl)ethyl)sulfamoyl)phenyl)benzamide
CID 166926318
6-[(4-fluorophenyl)sulfamoyl]-N-(2-methylpropyl)-2-oxo-1H-quinoline-4-carboxamide
CID 2496234
5-{[2-(Cyclohex-1-EN-1-YL)ethyl]sulfamoyl}-2-fluoro-N-[4-(propan-2-YL)phenyl]benzamide
CID 4408726
(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(4-methylsulfonylphenyl)piperidin-2-one
CID 90654719
US10023592, Example 413
CID 118021387
US10023592, Example 397
CID 118021624
US10023592, Example 396
CID 118021696
US10023592, Example 398
CID 118022169
US10023592, Example 195
CID 118022511

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one?
The IUPAC name of 4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one (CID 118022104) is 4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one is Cn1cc(-c2cc(S(C)(=O)=O)ccc2NCC2CC2)c2ccc(F)cc2c1=O.
What is the InChIKey of 4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one?
The InChIKey is VZZGFPYGXOOQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-24-12-19(16-7-5-14(22)9-18(16)21(24)25)17-10-15(28(2,26)27)6-8-20(17)23-11-13-3-4-13/h5-10,12-13,23H,3-4,11H2,1-2H3.
What are the key properties of 4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one?
4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one has a molecular weight of 400.48 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethylamino)-5-methylsulfonylphenyl]-7-fluoro-2-methylisoquinolin-1-one is sourced from PubChem (CID 118022104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).