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

C17H8F4N2OS — CID 90137705

IUPAC7-fluoro-3-oxo-1-[(2,4,6-trifluorophenyl)methylsulfanyl]-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c(=O)[nH]c(SCc2c(F)cc(F)cc2F)c2cc(F)ccc12
InChIInChI=1S/C17H8F4N2OS/c18-8-1-2-10-11(3-8)17(23-16(24)12(10)6-22)25-7-13-14(20)4-9(19)5-15(13)21/h1-5H,7H2,(H,23,24)
InChIKeyMDFSEPMOSFNPBO-UHFFFAOYSA-N
MW364.32 g/mol
LogP4.25
Rot. Bonds3

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

7-fluoro-3-oxo-1-[(2,4,6-trifluorophenyl)methylsulfanyl]-2H-isoquinoline-4-carbonitrile (PubChem CID 90137705) has the molecular formula C17H8F4N2OS and a molecular weight of 364.32 g/mol. Its IUPAC name is 7-fluoro-3-oxo-1-[(2,4,6-trifluorophenyl)methylsulfanyl]-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name7-fluoro-3-oxo-1-[(2,4,6-trifluorophenyl)methylsulfanyl]-2H-isoquinoline-4-carbonitrile
PubChem CID90137705
Molecular FormulaC17H8F4N2OS
Molecular Weight364.32 g/mol
Exact Mass364.03
IUPAC Name7-fluoro-3-oxo-1-[(2,4,6-trifluorophenyl)methylsulfanyl]-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c(=O)[nH]c(SCc2c(F)cc(F)cc2F)c2cc(F)ccc12
InChIInChI=1S/C17H8F4N2OS/c18-8-1-2-10-11(3-8)17(23-16(24)12(10)6-22)25-7-13-14(20)4-9(19)5-15(13)21/h1-5H,7H2,(H,23,24)
InChIKeyMDFSEPMOSFNPBO-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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-oxo-1-[(2,4,6-trifluorophenyl)methylsulfanyl]-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 7-fluoro-3-oxo-1-[(2,4,6-trifluorophenyl)methylsulfanyl]-2H-isoquinoline-4-carbonitrile (CID 90137705) is 7-fluoro-3-oxo-1-[(2,4,6-trifluorophenyl)methylsulfanyl]-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 7-fluoro-3-oxo-1-[(2,4,6-trifluorophenyl)methylsulfanyl]-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 7-fluoro-3-oxo-1-[(2,4,6-trifluorophenyl)methylsulfanyl]-2H-isoquinoline-4-carbonitrile is N#Cc1c(=O)[nH]c(SCc2c(F)cc(F)cc2F)c2cc(F)ccc12.
What is the InChIKey of 7-fluoro-3-oxo-1-[(2,4,6-trifluorophenyl)methylsulfanyl]-2H-isoquinoline-4-carbonitrile?
The InChIKey is MDFSEPMOSFNPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F4N2OS/c18-8-1-2-10-11(3-8)17(23-16(24)12(10)6-22)25-7-13-14(20)4-9(19)5-15(13)21/h1-5H,7H2,(H,23,24).
What are the key properties of 7-fluoro-3-oxo-1-[(2,4,6-trifluorophenyl)methylsulfanyl]-2H-isoquinoline-4-carbonitrile?
7-fluoro-3-oxo-1-[(2,4,6-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-[(2,4,6-trifluorophenyl)methylsulfanyl]-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 90137705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).