7-fluoro-3-oxo-1-[(2,3,6-trifluorophenyl)methylsulfanyl]-2H-isoquinoline-4-carbonitrile

C17H8F4N2OS — CID 71053538

IUPAC7-fluoro-3-oxo-1-[(2,3,6-trifluorophenyl)methylsulfanyl]-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c(=O)[nH]c(SCc2c(F)ccc(F)c2F)c2cc(F)ccc12
InChIInChI=1S/C17H8F4N2OS/c18-8-1-2-9-10(5-8)17(23-16(24)11(9)6-22)25-7-12-13(19)3-4-14(20)15(12)21/h1-5H,7H2,(H,23,24)
InChIKeyCLNQKWXCJIWPOK-UHFFFAOYSA-N
MW364.32 g/mol
LogP4.25
Rot. Bonds3

About 7-fluoro-3-oxo-1-[(2,3,6-trifluorophenyl)methylsulfanyl]-2H-isoquinoline-4-carbonitrile

7-fluoro-3-oxo-1-[(2,3,6-trifluorophenyl)methylsulfanyl]-2H-isoquinoline-4-carbonitrile (PubChem CID 71053538) has the molecular formula C17H8F4N2OS and a molecular weight of 364.32 g/mol. Its IUPAC name is 7-fluoro-3-oxo-1-[(2,3,6-trifluorophenyl)methylsulfanyl]-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name7-fluoro-3-oxo-1-[(2,3,6-trifluorophenyl)methylsulfanyl]-2H-isoquinoline-4-carbonitrile
PubChem CID71053538
Molecular FormulaC17H8F4N2OS
Molecular Weight364.32 g/mol
Exact Mass364.03
IUPAC Name7-fluoro-3-oxo-1-[(2,3,6-trifluorophenyl)methylsulfanyl]-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c(=O)[nH]c(SCc2c(F)ccc(F)c2F)c2cc(F)ccc12
InChIInChI=1S/C17H8F4N2OS/c18-8-1-2-9-10(5-8)17(23-16(24)11(9)6-22)25-7-12-13(19)3-4-14(20)15(12)21/h1-5H,7H2,(H,23,24)
InChIKeyCLNQKWXCJIWPOK-UHFFFAOYSA-N
XLogP4.25
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-benzylsulfanyl-2-oxo-5,6-dihydro-3H-benzo[f]isoquinoline-1-carbonitrile
CID 57392785
3-oxo-1-[(2-phenylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 57398058
1-[(5-cyano-2-fluorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 57398060
1-[(2-chlorophenyl)methylsulfanyl]-8-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
CID 57398062
1-[(2-cyanophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 57398139
1-benzylsulfanyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 57399717
1-[(2-chlorophenyl)methylsulfanyl]-5-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
CID 57401482
1-[(2-chlorophenyl)methylsulfanyl]-6-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
CID 57401483
1-[(2-chlorophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
CID 57403227
4-tert-butyl-2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135907789
2-[(2,3-difluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135907792
2-(2,6-Difluoro-benzylsulfanyl)-4-hydroxy-6-methyl-pyrimidine-5-carbonitrile
CID 135499005

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-oxo-1-[(2,3,6-trifluorophenyl)methylsulfanyl]-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 7-fluoro-3-oxo-1-[(2,3,6-trifluorophenyl)methylsulfanyl]-2H-isoquinoline-4-carbonitrile (CID 71053538) is 7-fluoro-3-oxo-1-[(2,3,6-trifluorophenyl)methylsulfanyl]-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 7-fluoro-3-oxo-1-[(2,3,6-trifluorophenyl)methylsulfanyl]-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 7-fluoro-3-oxo-1-[(2,3,6-trifluorophenyl)methylsulfanyl]-2H-isoquinoline-4-carbonitrile is N#Cc1c(=O)[nH]c(SCc2c(F)ccc(F)c2F)c2cc(F)ccc12.
What is the InChIKey of 7-fluoro-3-oxo-1-[(2,3,6-trifluorophenyl)methylsulfanyl]-2H-isoquinoline-4-carbonitrile?
The InChIKey is CLNQKWXCJIWPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F4N2OS/c18-8-1-2-9-10(5-8)17(23-16(24)11(9)6-22)25-7-12-13(19)3-4-14(20)15(12)21/h1-5H,7H2,(H,23,24).
What are the key properties of 7-fluoro-3-oxo-1-[(2,3,6-trifluorophenyl)methylsulfanyl]-2H-isoquinoline-4-carbonitrile?
7-fluoro-3-oxo-1-[(2,3,6-trifluorophenyl)methylsulfanyl]-2H-isoquinoline-4-carbonitrile has a molecular weight of 364.32 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-oxo-1-[(2,3,6-trifluorophenyl)methylsulfanyl]-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 71053538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).