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

C17H12FN3O2S — CID 71053557

IUPAC7-fluoro-1-[(2-methoxy-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESCOc1ncccc1CSc1[nH]c(=O)c(C#N)c2ccc(F)cc12
InChIInChI=1S/C17H12FN3O2S/c1-23-16-10(3-2-6-20-16)9-24-17-13-7-11(18)4-5-12(13)14(8-19)15(22)21-17/h2-7H,9H2,1H3,(H,21,22)
InChIKeyCLMHZEWEEYUMST-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.23
Rot. Bonds4

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

7-fluoro-1-[(2-methoxy-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile (PubChem CID 71053557) has the molecular formula C17H12FN3O2S and a molecular weight of 341.37 g/mol. Its IUPAC name is 7-fluoro-1-[(2-methoxy-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name7-fluoro-1-[(2-methoxy-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile
PubChem CID71053557
Molecular FormulaC17H12FN3O2S
Molecular Weight341.37 g/mol
Exact Mass341.06
IUPAC Name7-fluoro-1-[(2-methoxy-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESCOc1ncccc1CSc1[nH]c(=O)c(C#N)c2ccc(F)cc12
InChIInChI=1S/C17H12FN3O2S/c1-23-16-10(3-2-6-20-16)9-24-17-13-7-11(18)4-5-12(13)14(8-19)15(22)21-17/h2-7H,9H2,1H3,(H,21,22)
InChIKeyCLMHZEWEEYUMST-UHFFFAOYSA-N
XLogP3.23
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-[(2-methoxy-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 7-fluoro-1-[(2-methoxy-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile (CID 71053557) is 7-fluoro-1-[(2-methoxy-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 7-fluoro-1-[(2-methoxy-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 7-fluoro-1-[(2-methoxy-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile is COc1ncccc1CSc1[nH]c(=O)c(C#N)c2ccc(F)cc12.
What is the InChIKey of 7-fluoro-1-[(2-methoxy-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile?
The InChIKey is CLMHZEWEEYUMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O2S/c1-23-16-10(3-2-6-20-16)9-24-17-13-7-11(18)4-5-12(13)14(8-19)15(22)21-17/h2-7H,9H2,1H3,(H,21,22).
What are the key properties of 7-fluoro-1-[(2-methoxy-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile?
7-fluoro-1-[(2-methoxy-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile has a molecular weight of 341.37 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-[(2-methoxy-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 71053557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).