1-[[2-(2-fluorophenyl)-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile

C30H25FN4O — CID 71468104

IUPAC1-[[2-(2-fluorophenyl)-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccccn2)CCN(Cc2cc3c(c4ccccc24)CN(c2ccccc2F)C3=O)CC1
InChIInChI=1S/C30H25FN4O/c31-26-9-3-4-10-27(26)35-19-25-23-8-2-1-7-22(23)21(17-24(25)29(35)36)18-34-15-12-30(20-32,13-16-34)28-11-5-6-14-33-28/h1-11,14,17H,12-13,15-16,18-19H2
InChIKeyZCSQFELLMNFAIJ-UHFFFAOYSA-N
MW476.56 g/mol
LogP5.59
Rot. Bonds4

About 1-[[2-(2-fluorophenyl)-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile

1-[[2-(2-fluorophenyl)-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile (PubChem CID 71468104) has the molecular formula C30H25FN4O and a molecular weight of 476.56 g/mol. Its IUPAC name is 1-[[2-(2-fluorophenyl)-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[[2-(2-fluorophenyl)-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile
PubChem CID71468104
Molecular FormulaC30H25FN4O
Molecular Weight476.56 g/mol
Exact Mass476.20
IUPAC Name1-[[2-(2-fluorophenyl)-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccccn2)CCN(Cc2cc3c(c4ccccc24)CN(c2ccccc2F)C3=O)CC1
InChIInChI=1S/C30H25FN4O/c31-26-9-3-4-10-27(26)35-19-25-23-8-2-1-7-22(23)21(17-24(25)29(35)36)18-34-15-12-30(20-32,13-16-34)28-11-5-6-14-33-28/h1-11,14,17H,12-13,15-16,18-19H2
InChIKeyZCSQFELLMNFAIJ-UHFFFAOYSA-N
XLogP5.59
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.56
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[[2-(2-fluorophenyl)-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-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-[[2-(2-fluorophenyl)-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile?
The IUPAC name of 1-[[2-(2-fluorophenyl)-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile (CID 71468104) is 1-[[2-(2-fluorophenyl)-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[[2-(2-fluorophenyl)-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[[2-(2-fluorophenyl)-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile is N#CC1(c2ccccn2)CCN(Cc2cc3c(c4ccccc24)CN(c2ccccc2F)C3=O)CC1.
What is the InChIKey of 1-[[2-(2-fluorophenyl)-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile?
The InChIKey is ZCSQFELLMNFAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN4O/c31-26-9-3-4-10-27(26)35-19-25-23-8-2-1-7-22(23)21(17-24(25)29(35)36)18-34-15-12-30(20-32,13-16-34)28-11-5-6-14-33-28/h1-11,14,17H,12-13,15-16,18-19H2.
What are the key properties of 1-[[2-(2-fluorophenyl)-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile?
1-[[2-(2-fluorophenyl)-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile has a molecular weight of 476.56 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-fluorophenyl)-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile is sourced from PubChem (CID 71468104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).