3-fluoro-4-[2-[(3R)-3-methyl-3-methylsulfonyl-4-oxohexyl]-1-oxoisoquinolin-6-yl]benzonitrile

C24H23FN2O4S — CID 159587946

IUPAC3-fluoro-4-[2-[(3R)-3-methyl-3-methylsulfonyl-4-oxohexyl]-1-oxoisoquinolin-6-yl]benzonitrile
SMILESCCC(=O)[C@@](C)(CCn1ccc2cc(-c3ccc(C#N)cc3F)ccc2c1=O)S(C)(=O)=O
InChIInChI=1S/C24H23FN2O4S/c1-4-22(28)24(2,32(3,30)31)10-12-27-11-9-18-14-17(6-8-20(18)23(27)29)19-7-5-16(15-26)13-21(19)25/h5-9,11,13-14H,4,10,12H2,1-3H3/t24-/m1/s1
InChIKeyMJWBXQNRUNQJMM-XMMPIXPASA-N
MW454.52 g/mol
LogP3.85
Rot. Bonds7

About 3-fluoro-4-[2-[(3R)-3-methyl-3-methylsulfonyl-4-oxohexyl]-1-oxoisoquinolin-6-yl]benzonitrile

3-fluoro-4-[2-[(3R)-3-methyl-3-methylsulfonyl-4-oxohexyl]-1-oxoisoquinolin-6-yl]benzonitrile (PubChem CID 159587946) has the molecular formula C24H23FN2O4S and a molecular weight of 454.52 g/mol. Its IUPAC name is 3-fluoro-4-[2-[(3R)-3-methyl-3-methylsulfonyl-4-oxohexyl]-1-oxoisoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[2-[(3R)-3-methyl-3-methylsulfonyl-4-oxohexyl]-1-oxoisoquinolin-6-yl]benzonitrile
PubChem CID159587946
Molecular FormulaC24H23FN2O4S
Molecular Weight454.52 g/mol
Exact Mass454.14
IUPAC Name3-fluoro-4-[2-[(3R)-3-methyl-3-methylsulfonyl-4-oxohexyl]-1-oxoisoquinolin-6-yl]benzonitrile
SMILESCCC(=O)[C@@](C)(CCn1ccc2cc(-c3ccc(C#N)cc3F)ccc2c1=O)S(C)(=O)=O
InChIInChI=1S/C24H23FN2O4S/c1-4-22(28)24(2,32(3,30)31)10-12-27-11-9-18-14-17(6-8-20(18)23(27)29)19-7-5-16(15-26)13-21(19)25/h5-9,11,13-14H,4,10,12H2,1-3H3/t24-/m1/s1
InChIKeyMJWBXQNRUNQJMM-XMMPIXPASA-N
XLogP3.85
TPSA97.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-Fluoro-benzyl)-3-hydroxy-4-(propane-2-sulfonyl)-2H-isoquinolin-1-one
CID 44271985
4-Ethylsulfonyl-3-[[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]methyl]benzonitrile
CID 118042884
(2-(4-Fluorobenzoyl)phenyl)(4-(isobutylsulfonyl)piperidin-1-yl)methanone
CID 76148476
6-(7,7-dimethyl-1,1-dioxo-1,4-thiazepane-4-carbonyl)-3,4-dihydro-2H-naphthalen-1-one
CID 137976377
2-[(2-Fluorophenyl)methyl]-3-hydroxy-4-propan-2-ylsulfonylisoquinolin-1-one
CID 53813331
Trifluoromethanesulfonic acid 2-(2,4-dimethylbenzyl)-1-oxo-1,2-dihydro-isoquinolin-3-yl ester
CID 86594619
2-N-(cyanomethyl)-3-[2-[(3-fluorophenyl)methylsulfonyl]ethyl]benzene-1,2-dicarboxamide
CID 88163855
1-[(4-cyanophenyl)methyl]-6-methyl-N-[(3Z,5E)-2-methylidene-5-methylsulfonylhepta-3,5-dienyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 89984312
[3-Cyano-2-cyclopropyl-4-(3-fluorophenyl)-1-oxoisoquinolin-6-yl]methanesulfonic acid
CID 91054924
5-[2,6-difluoro-4-[1-(2-methylsulfonylethylamino)ethyl]benzoyl]-2H-isoquinolin-1-one
CID 129114145
(2R)-4-[6-[4-[(dimethylamino)methyl]phenyl]-4-fluoro-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 129217548
(2R)-4-[6-[2-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 129217574

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-[(3R)-3-methyl-3-methylsulfonyl-4-oxohexyl]-1-oxoisoquinolin-6-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[2-[(3R)-3-methyl-3-methylsulfonyl-4-oxohexyl]-1-oxoisoquinolin-6-yl]benzonitrile (CID 159587946) is 3-fluoro-4-[2-[(3R)-3-methyl-3-methylsulfonyl-4-oxohexyl]-1-oxoisoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[2-[(3R)-3-methyl-3-methylsulfonyl-4-oxohexyl]-1-oxoisoquinolin-6-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[2-[(3R)-3-methyl-3-methylsulfonyl-4-oxohexyl]-1-oxoisoquinolin-6-yl]benzonitrile is CCC(=O)[C@@](C)(CCn1ccc2cc(-c3ccc(C#N)cc3F)ccc2c1=O)S(C)(=O)=O.
What is the InChIKey of 3-fluoro-4-[2-[(3R)-3-methyl-3-methylsulfonyl-4-oxohexyl]-1-oxoisoquinolin-6-yl]benzonitrile?
The InChIKey is MJWBXQNRUNQJMM-XMMPIXPASA-N. The full InChI is InChI=1S/C24H23FN2O4S/c1-4-22(28)24(2,32(3,30)31)10-12-27-11-9-18-14-17(6-8-20(18)23(27)29)19-7-5-16(15-26)13-21(19)25/h5-9,11,13-14H,4,10,12H2,1-3H3/t24-/m1/s1.
What are the key properties of 3-fluoro-4-[2-[(3R)-3-methyl-3-methylsulfonyl-4-oxohexyl]-1-oxoisoquinolin-6-yl]benzonitrile?
3-fluoro-4-[2-[(3R)-3-methyl-3-methylsulfonyl-4-oxohexyl]-1-oxoisoquinolin-6-yl]benzonitrile has a molecular weight of 454.52 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-[(3R)-3-methyl-3-methylsulfonyl-4-oxohexyl]-1-oxoisoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 159587946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).