4-fluoro-2-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]benzonitrile

C17H13FN2O — CID 107903076

IUPAC4-fluoro-2-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]benzonitrile
SMILESN#Cc1ccc(F)cc1CN1CCc2ccccc2C1=O
InChIInChI=1S/C17H13FN2O/c18-15-6-5-13(10-19)14(9-15)11-20-8-7-12-3-1-2-4-16(12)17(20)21/h1-6,9H,7-8,11H2
InChIKeyABMZIMQCNBRXMU-UHFFFAOYSA-N
MW280.30 g/mol
LogP2.90
Rot. Bonds2

About 4-fluoro-2-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]benzonitrile

4-fluoro-2-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]benzonitrile (PubChem CID 107903076) has the molecular formula C17H13FN2O and a molecular weight of 280.30 g/mol. Its IUPAC name is 4-fluoro-2-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]benzonitrile
PubChem CID107903076
Molecular FormulaC17H13FN2O
Molecular Weight280.30 g/mol
Exact Mass280.10
IUPAC Name4-fluoro-2-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]benzonitrile
SMILESN#Cc1ccc(F)cc1CN1CCc2ccccc2C1=O
InChIInChI=1S/C17H13FN2O/c18-15-6-5-13(10-19)14(9-15)11-20-8-7-12-3-1-2-4-16(12)17(20)21/h1-6,9H,7-8,11H2
InChIKeyABMZIMQCNBRXMU-UHFFFAOYSA-N
XLogP2.90
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]benzonitrile (CID 107903076) is 4-fluoro-2-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]benzonitrile is N#Cc1ccc(F)cc1CN1CCc2ccccc2C1=O.
What is the InChIKey of 4-fluoro-2-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]benzonitrile?
The InChIKey is ABMZIMQCNBRXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O/c18-15-6-5-13(10-19)14(9-15)11-20-8-7-12-3-1-2-4-16(12)17(20)21/h1-6,9H,7-8,11H2.
What are the key properties of 4-fluoro-2-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]benzonitrile?
4-fluoro-2-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]benzonitrile has a molecular weight of 280.30 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]benzonitrile is sourced from PubChem (CID 107903076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).