2-benzyl-6-fluoro-3-oxo-1H-isoindole-4-carbonitrile;ethane

C18H17FN2O — CID 90802356

IUPAC2-benzyl-6-fluoro-3-oxo-1H-isoindole-4-carbonitrile;ethane
SMILESCC.N#Cc1cc(F)cc2c1C(=O)N(Cc1ccccc1)C2
InChIInChI=1S/C16H11FN2O.C2H6/c17-14-6-12(8-18)15-13(7-14)10-19(16(15)20)9-11-4-2-1-3-5-11;1-2/h1-7H,9-10H2;1-2H3
InChIKeyQENWHAYDHXFPQQ-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.88
Rot. Bonds2

About 2-benzyl-6-fluoro-3-oxo-1H-isoindole-4-carbonitrile;ethane

2-benzyl-6-fluoro-3-oxo-1H-isoindole-4-carbonitrile;ethane (PubChem CID 90802356) has the molecular formula C18H17FN2O and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-benzyl-6-fluoro-3-oxo-1H-isoindole-4-carbonitrile;ethane.

Molecular Properties

Compound Name2-benzyl-6-fluoro-3-oxo-1H-isoindole-4-carbonitrile;ethane
PubChem CID90802356
Molecular FormulaC18H17FN2O
Molecular Weight296.35 g/mol
Exact Mass296.13
IUPAC Name2-benzyl-6-fluoro-3-oxo-1H-isoindole-4-carbonitrile;ethane
SMILESCC.N#Cc1cc(F)cc2c1C(=O)N(Cc1ccccc1)C2
InChIInChI=1S/C16H11FN2O.C2H6/c17-14-6-12(8-18)15-13(7-14)10-19(16(15)20)9-11-4-2-1-3-5-11;1-2/h1-7H,9-10H2;1-2H3
InChIKeyQENWHAYDHXFPQQ-UHFFFAOYSA-N
XLogP3.88
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-benzyl-6-fluoro-3-oxo-1H-isoindole-4-carbonitrile;ethane 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 2-benzyl-6-fluoro-3-oxo-1H-isoindole-4-carbonitrile;ethane?
The IUPAC name of 2-benzyl-6-fluoro-3-oxo-1H-isoindole-4-carbonitrile;ethane (CID 90802356) is 2-benzyl-6-fluoro-3-oxo-1H-isoindole-4-carbonitrile;ethane.
What is the SMILES notation for 2-benzyl-6-fluoro-3-oxo-1H-isoindole-4-carbonitrile;ethane?
The canonical SMILES for 2-benzyl-6-fluoro-3-oxo-1H-isoindole-4-carbonitrile;ethane is CC.N#Cc1cc(F)cc2c1C(=O)N(Cc1ccccc1)C2.
What is the InChIKey of 2-benzyl-6-fluoro-3-oxo-1H-isoindole-4-carbonitrile;ethane?
The InChIKey is QENWHAYDHXFPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O.C2H6/c17-14-6-12(8-18)15-13(7-14)10-19(16(15)20)9-11-4-2-1-3-5-11;1-2/h1-7H,9-10H2;1-2H3.
What are the key properties of 2-benzyl-6-fluoro-3-oxo-1H-isoindole-4-carbonitrile;ethane?
2-benzyl-6-fluoro-3-oxo-1H-isoindole-4-carbonitrile;ethane has a molecular weight of 296.35 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-fluoro-3-oxo-1H-isoindole-4-carbonitrile;ethane is sourced from PubChem (CID 90802356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).