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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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).