7-fluoro-1-[(2-methylphenyl)methylsulfonyl]-3-oxo-2H-isoquinoline-4-carbonitrile

C18H13FN2O3S — CID 71053570

IUPAC7-fluoro-1-[(2-methylphenyl)methylsulfonyl]-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESCc1ccccc1CS(=O)(=O)c1[nH]c(=O)c(C#N)c2ccc(F)cc12
InChIInChI=1S/C18H13FN2O3S/c1-11-4-2-3-5-12(11)10-25(23,24)18-15-8-13(19)6-7-14(15)16(9-20)17(22)21-18/h2-8H,10H2,1H3,(H,21,22)
InChIKeyKWYGHCGKHDWPRE-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.82
Rot. Bonds3

About 7-fluoro-1-[(2-methylphenyl)methylsulfonyl]-3-oxo-2H-isoquinoline-4-carbonitrile

7-fluoro-1-[(2-methylphenyl)methylsulfonyl]-3-oxo-2H-isoquinoline-4-carbonitrile (PubChem CID 71053570) has the molecular formula C18H13FN2O3S and a molecular weight of 356.38 g/mol. Its IUPAC name is 7-fluoro-1-[(2-methylphenyl)methylsulfonyl]-3-oxo-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name7-fluoro-1-[(2-methylphenyl)methylsulfonyl]-3-oxo-2H-isoquinoline-4-carbonitrile
PubChem CID71053570
Molecular FormulaC18H13FN2O3S
Molecular Weight356.38 g/mol
Exact Mass356.06
IUPAC Name7-fluoro-1-[(2-methylphenyl)methylsulfonyl]-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESCc1ccccc1CS(=O)(=O)c1[nH]c(=O)c(C#N)c2ccc(F)cc12
InChIInChI=1S/C18H13FN2O3S/c1-11-4-2-3-5-12(11)10-25(23,24)18-15-8-13(19)6-7-14(15)16(9-20)17(22)21-18/h2-8H,10H2,1H3,(H,21,22)
InChIKeyKWYGHCGKHDWPRE-UHFFFAOYSA-N
XLogP2.82
TPSA90.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-[(2-methylphenyl)methylsulfonyl]-3-oxo-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 7-fluoro-1-[(2-methylphenyl)methylsulfonyl]-3-oxo-2H-isoquinoline-4-carbonitrile (CID 71053570) is 7-fluoro-1-[(2-methylphenyl)methylsulfonyl]-3-oxo-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 7-fluoro-1-[(2-methylphenyl)methylsulfonyl]-3-oxo-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 7-fluoro-1-[(2-methylphenyl)methylsulfonyl]-3-oxo-2H-isoquinoline-4-carbonitrile is Cc1ccccc1CS(=O)(=O)c1[nH]c(=O)c(C#N)c2ccc(F)cc12.
What is the InChIKey of 7-fluoro-1-[(2-methylphenyl)methylsulfonyl]-3-oxo-2H-isoquinoline-4-carbonitrile?
The InChIKey is KWYGHCGKHDWPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O3S/c1-11-4-2-3-5-12(11)10-25(23,24)18-15-8-13(19)6-7-14(15)16(9-20)17(22)21-18/h2-8H,10H2,1H3,(H,21,22).
What are the key properties of 7-fluoro-1-[(2-methylphenyl)methylsulfonyl]-3-oxo-2H-isoquinoline-4-carbonitrile?
7-fluoro-1-[(2-methylphenyl)methylsulfonyl]-3-oxo-2H-isoquinoline-4-carbonitrile has a molecular weight of 356.38 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-[(2-methylphenyl)methylsulfonyl]-3-oxo-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 71053570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).