4-fluoro-3-[(7-oxo-5,6-dihydro-4H-isoindol-2-yl)methyl]benzonitrile

C16H13FN2O — CID 83208607

IUPAC4-fluoro-3-[(7-oxo-5,6-dihydro-4H-isoindol-2-yl)methyl]benzonitrile
SMILESN#Cc1ccc(F)c(Cn2cc3c(c2)C(=O)CCC3)c1
InChIInChI=1S/C16H13FN2O/c17-15-5-4-11(7-18)6-13(15)9-19-8-12-2-1-3-16(20)14(12)10-19/h4-6,8,10H,1-3,9H2
InChIKeyDGEJTBRRVZLYNF-UHFFFAOYSA-N
MW268.29 g/mol
LogP3.07
Rot. Bonds2

About 4-fluoro-3-[(7-oxo-5,6-dihydro-4H-isoindol-2-yl)methyl]benzonitrile

4-fluoro-3-[(7-oxo-5,6-dihydro-4H-isoindol-2-yl)methyl]benzonitrile (PubChem CID 83208607) has the molecular formula C16H13FN2O and a molecular weight of 268.29 g/mol. Its IUPAC name is 4-fluoro-3-[(7-oxo-5,6-dihydro-4H-isoindol-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[(7-oxo-5,6-dihydro-4H-isoindol-2-yl)methyl]benzonitrile
PubChem CID83208607
Molecular FormulaC16H13FN2O
Molecular Weight268.29 g/mol
Exact Mass268.10
IUPAC Name4-fluoro-3-[(7-oxo-5,6-dihydro-4H-isoindol-2-yl)methyl]benzonitrile
SMILESN#Cc1ccc(F)c(Cn2cc3c(c2)C(=O)CCC3)c1
InChIInChI=1S/C16H13FN2O/c17-15-5-4-11(7-18)6-13(15)9-19-8-12-2-1-3-16(20)14(12)10-19/h4-6,8,10H,1-3,9H2
InChIKeyDGEJTBRRVZLYNF-UHFFFAOYSA-N
XLogP3.07
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-fluoro-3-[(7-oxo-5,6-dihydro-4H-isoindol-2-yl)methyl]benzonitrile 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 4-fluoro-3-[(7-oxo-5,6-dihydro-4H-isoindol-2-yl)methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[(7-oxo-5,6-dihydro-4H-isoindol-2-yl)methyl]benzonitrile (CID 83208607) is 4-fluoro-3-[(7-oxo-5,6-dihydro-4H-isoindol-2-yl)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[(7-oxo-5,6-dihydro-4H-isoindol-2-yl)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[(7-oxo-5,6-dihydro-4H-isoindol-2-yl)methyl]benzonitrile is N#Cc1ccc(F)c(Cn2cc3c(c2)C(=O)CCC3)c1.
What is the InChIKey of 4-fluoro-3-[(7-oxo-5,6-dihydro-4H-isoindol-2-yl)methyl]benzonitrile?
The InChIKey is DGEJTBRRVZLYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O/c17-15-5-4-11(7-18)6-13(15)9-19-8-12-2-1-3-16(20)14(12)10-19/h4-6,8,10H,1-3,9H2.
What are the key properties of 4-fluoro-3-[(7-oxo-5,6-dihydro-4H-isoindol-2-yl)methyl]benzonitrile?
4-fluoro-3-[(7-oxo-5,6-dihydro-4H-isoindol-2-yl)methyl]benzonitrile has a molecular weight of 268.29 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(7-oxo-5,6-dihydro-4H-isoindol-2-yl)methyl]benzonitrile is sourced from PubChem (CID 83208607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).