1-[(5-cyano-2-fluorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

C18H14FN3OS — CID 57398060

IUPAC1-[(5-cyano-2-fluorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1ccc(F)c(CSc2[nH]c(=O)c(C#N)c3c2CCCC3)c1
InChIInChI=1S/C18H14FN3OS/c19-16-6-5-11(8-20)7-12(16)10-24-18-14-4-2-1-3-13(14)15(9-21)17(23)22-18/h5-7H,1-4,10H2,(H,22,23)
InChIKeyYETIMEVRFCETGU-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.43
Rot. Bonds3

About 1-[(5-cyano-2-fluorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

1-[(5-cyano-2-fluorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (PubChem CID 57398060) has the molecular formula C18H14FN3OS and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-[(5-cyano-2-fluorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-[(5-cyano-2-fluorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
PubChem CID57398060
Molecular FormulaC18H14FN3OS
Molecular Weight339.40 g/mol
Exact Mass339.08
IUPAC Name1-[(5-cyano-2-fluorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1ccc(F)c(CSc2[nH]c(=O)c(C#N)c3c2CCCC3)c1
InChIInChI=1S/C18H14FN3OS/c19-16-6-5-11(8-20)7-12(16)10-24-18-14-4-2-1-3-13(14)15(9-21)17(23)22-18/h5-7H,1-4,10H2,(H,22,23)
InChIKeyYETIMEVRFCETGU-UHFFFAOYSA-N
XLogP3.43
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(5-cyano-2-fluorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyano-2-fluorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-[(5-cyano-2-fluorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (CID 57398060) is 1-[(5-cyano-2-fluorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-[(5-cyano-2-fluorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-[(5-cyano-2-fluorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is N#Cc1ccc(F)c(CSc2[nH]c(=O)c(C#N)c3c2CCCC3)c1.
What is the InChIKey of 1-[(5-cyano-2-fluorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The InChIKey is YETIMEVRFCETGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3OS/c19-16-6-5-11(8-20)7-12(16)10-24-18-14-4-2-1-3-13(14)15(9-21)17(23)22-18/h5-7H,1-4,10H2,(H,22,23).
What are the key properties of 1-[(5-cyano-2-fluorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
1-[(5-cyano-2-fluorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile has a molecular weight of 339.40 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-cyano-2-fluorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 57398060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).