1-benzyl-2-oxo-7-propan-2-ylcyclohepta[b]pyrrole-3-carbonitrile

C20H18N2O — CID 10425007

IUPAC1-benzyl-2-oxo-7-propan-2-ylcyclohepta[b]pyrrole-3-carbonitrile
SMILESCC(C)c1cccc2c(C#N)c(=O)n(Cc3ccccc3)c-2c1
InChIInChI=1S/C20H18N2O/c1-14(2)16-9-6-10-17-18(12-21)20(23)22(19(17)11-16)13-15-7-4-3-5-8-15/h3-11,14H,13H2,1-2H3
InChIKeyUFLMUDJENAFKOG-UHFFFAOYSA-N
MW302.38 g/mol
LogP4.00
Rot. Bonds3

About 1-benzyl-2-oxo-7-propan-2-ylcyclohepta[b]pyrrole-3-carbonitrile

1-benzyl-2-oxo-7-propan-2-ylcyclohepta[b]pyrrole-3-carbonitrile (PubChem CID 10425007) has the molecular formula C20H18N2O and a molecular weight of 302.38 g/mol. Its IUPAC name is 1-benzyl-2-oxo-7-propan-2-ylcyclohepta[b]pyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-benzyl-2-oxo-7-propan-2-ylcyclohepta[b]pyrrole-3-carbonitrile
PubChem CID10425007
Molecular FormulaC20H18N2O
Molecular Weight302.38 g/mol
Exact Mass302.14
IUPAC Name1-benzyl-2-oxo-7-propan-2-ylcyclohepta[b]pyrrole-3-carbonitrile
SMILESCC(C)c1cccc2c(C#N)c(=O)n(Cc3ccccc3)c-2c1
InChIInChI=1S/C20H18N2O/c1-14(2)16-9-6-10-17-18(12-21)20(23)22(19(17)11-16)13-15-7-4-3-5-8-15/h3-11,14H,13H2,1-2H3
InChIKeyUFLMUDJENAFKOG-UHFFFAOYSA-N
XLogP4.00
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-benzyl-2-oxo-7-propan-2-ylcyclohepta[b]pyrrole-3-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-benzyl-2-oxo-7-propan-2-ylcyclohepta[b]pyrrole-3-carbonitrile?
The IUPAC name of 1-benzyl-2-oxo-7-propan-2-ylcyclohepta[b]pyrrole-3-carbonitrile (CID 10425007) is 1-benzyl-2-oxo-7-propan-2-ylcyclohepta[b]pyrrole-3-carbonitrile.
What is the SMILES notation for 1-benzyl-2-oxo-7-propan-2-ylcyclohepta[b]pyrrole-3-carbonitrile?
The canonical SMILES for 1-benzyl-2-oxo-7-propan-2-ylcyclohepta[b]pyrrole-3-carbonitrile is CC(C)c1cccc2c(C#N)c(=O)n(Cc3ccccc3)c-2c1.
What is the InChIKey of 1-benzyl-2-oxo-7-propan-2-ylcyclohepta[b]pyrrole-3-carbonitrile?
The InChIKey is UFLMUDJENAFKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O/c1-14(2)16-9-6-10-17-18(12-21)20(23)22(19(17)11-16)13-15-7-4-3-5-8-15/h3-11,14H,13H2,1-2H3.
What are the key properties of 1-benzyl-2-oxo-7-propan-2-ylcyclohepta[b]pyrrole-3-carbonitrile?
1-benzyl-2-oxo-7-propan-2-ylcyclohepta[b]pyrrole-3-carbonitrile has a molecular weight of 302.38 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-oxo-7-propan-2-ylcyclohepta[b]pyrrole-3-carbonitrile is sourced from PubChem (CID 10425007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).