3-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile

C24H18N2O — CID 171782154

IUPAC3-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(=O)n(CCc4ccccc4)ccc3c2)c1
InChIInChI=1S/C24H18N2O/c25-17-19-7-4-8-20(15-19)21-9-10-23-22(16-21)12-14-26(24(23)27)13-11-18-5-2-1-3-6-18/h1-10,12,14-16H,11,13H2
InChIKeyBOJGLDVUDIICKM-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.78
Rot. Bonds4

About 3-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile

3-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile (PubChem CID 171782154) has the molecular formula C24H18N2O and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile
PubChem CID171782154
Molecular FormulaC24H18N2O
Molecular Weight350.42 g/mol
Exact Mass350.14
IUPAC Name3-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(=O)n(CCc4ccccc4)ccc3c2)c1
InChIInChI=1S/C24H18N2O/c25-17-19-7-4-8-20(15-19)21-9-10-23-22(16-21)12-14-26(24(23)27)13-11-18-5-2-1-3-6-18/h1-10,12,14-16H,11,13H2
InChIKeyBOJGLDVUDIICKM-UHFFFAOYSA-N
XLogP4.78
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile?
The IUPAC name of 3-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile (CID 171782154) is 3-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 3-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile?
The canonical SMILES for 3-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile is N#Cc1cccc(-c2ccc3c(=O)n(CCc4ccccc4)ccc3c2)c1.
What is the InChIKey of 3-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile?
The InChIKey is BOJGLDVUDIICKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O/c25-17-19-7-4-8-20(15-19)21-9-10-23-22(16-21)12-14-26(24(23)27)13-11-18-5-2-1-3-6-18/h1-10,12,14-16H,11,13H2.
What are the key properties of 3-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile?
3-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile has a molecular weight of 350.42 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-oxo-2-(2-phenylethyl)isoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 171782154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).