7-fluoro-1-[(4-methyl-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile

C17H12FN3OS — CID 71053611

IUPAC7-fluoro-1-[(4-methyl-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESCc1ccncc1CSc1[nH]c(=O)c(C#N)c2ccc(F)cc12
InChIInChI=1S/C17H12FN3OS/c1-10-4-5-20-8-11(10)9-23-17-14-6-12(18)2-3-13(14)15(7-19)16(22)21-17/h2-6,8H,9H2,1H3,(H,21,22)
InChIKeyFWSNBMMUELEKTR-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.53
Rot. Bonds3

About 7-fluoro-1-[(4-methyl-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile

7-fluoro-1-[(4-methyl-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile (PubChem CID 71053611) has the molecular formula C17H12FN3OS and a molecular weight of 325.37 g/mol. Its IUPAC name is 7-fluoro-1-[(4-methyl-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name7-fluoro-1-[(4-methyl-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile
PubChem CID71053611
Molecular FormulaC17H12FN3OS
Molecular Weight325.37 g/mol
Exact Mass325.07
IUPAC Name7-fluoro-1-[(4-methyl-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESCc1ccncc1CSc1[nH]c(=O)c(C#N)c2ccc(F)cc12
InChIInChI=1S/C17H12FN3OS/c1-10-4-5-20-8-11(10)9-23-17-14-6-12(18)2-3-13(14)15(7-19)16(22)21-17/h2-6,8H,9H2,1H3,(H,21,22)
InChIKeyFWSNBMMUELEKTR-UHFFFAOYSA-N
XLogP3.53
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-[(4-methyl-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 7-fluoro-1-[(4-methyl-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile (CID 71053611) is 7-fluoro-1-[(4-methyl-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 7-fluoro-1-[(4-methyl-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 7-fluoro-1-[(4-methyl-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile is Cc1ccncc1CSc1[nH]c(=O)c(C#N)c2ccc(F)cc12.
What is the InChIKey of 7-fluoro-1-[(4-methyl-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile?
The InChIKey is FWSNBMMUELEKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3OS/c1-10-4-5-20-8-11(10)9-23-17-14-6-12(18)2-3-13(14)15(7-19)16(22)21-17/h2-6,8H,9H2,1H3,(H,21,22).
What are the key properties of 7-fluoro-1-[(4-methyl-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile?
7-fluoro-1-[(4-methyl-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile has a molecular weight of 325.37 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-[(4-methyl-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 71053611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).