4-[(1S,11R)-10-oxo-2,9-diazabicyclo[9.4.0]pentadecane-2-carbonyl]benzonitrile

C21H27N3O2 — CID 110201199

IUPAC4-[(1S,11R)-10-oxo-2,9-diazabicyclo[9.4.0]pentadecane-2-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCCCCCNC(=O)[C@@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C21H27N3O2/c22-15-16-9-11-17(12-10-16)21(26)24-14-6-2-1-5-13-23-20(25)18-7-3-4-8-19(18)24/h9-12,18-19H,1-8,13-14H2,(H,23,25)/t18-,19+/m1/s1
InChIKeyJTLGDJBYQHZCBC-MOPGFXCFSA-N
MW353.47 g/mol
LogP3.25
Rot. Bonds1

About 4-[(1S,11R)-10-oxo-2,9-diazabicyclo[9.4.0]pentadecane-2-carbonyl]benzonitrile

4-[(1S,11R)-10-oxo-2,9-diazabicyclo[9.4.0]pentadecane-2-carbonyl]benzonitrile (PubChem CID 110201199) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 4-[(1S,11R)-10-oxo-2,9-diazabicyclo[9.4.0]pentadecane-2-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[(1S,11R)-10-oxo-2,9-diazabicyclo[9.4.0]pentadecane-2-carbonyl]benzonitrile
PubChem CID110201199
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name4-[(1S,11R)-10-oxo-2,9-diazabicyclo[9.4.0]pentadecane-2-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCCCCCNC(=O)[C@@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C21H27N3O2/c22-15-16-9-11-17(12-10-16)21(26)24-14-6-2-1-5-13-23-20(25)18-7-3-4-8-19(18)24/h9-12,18-19H,1-8,13-14H2,(H,23,25)/t18-,19+/m1/s1
InChIKeyJTLGDJBYQHZCBC-MOPGFXCFSA-N
XLogP3.25
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(1S,11R)-10-oxo-2,9-diazabicyclo[9.4.0]pentadecane-2-carbonyl]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-[(1S,11R)-10-oxo-2,9-diazabicyclo[9.4.0]pentadecane-2-carbonyl]benzonitrile?
The IUPAC name of 4-[(1S,11R)-10-oxo-2,9-diazabicyclo[9.4.0]pentadecane-2-carbonyl]benzonitrile (CID 110201199) is 4-[(1S,11R)-10-oxo-2,9-diazabicyclo[9.4.0]pentadecane-2-carbonyl]benzonitrile.
What is the SMILES notation for 4-[(1S,11R)-10-oxo-2,9-diazabicyclo[9.4.0]pentadecane-2-carbonyl]benzonitrile?
The canonical SMILES for 4-[(1S,11R)-10-oxo-2,9-diazabicyclo[9.4.0]pentadecane-2-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CCCCCCNC(=O)[C@@H]3CCCC[C@@H]32)cc1.
What is the InChIKey of 4-[(1S,11R)-10-oxo-2,9-diazabicyclo[9.4.0]pentadecane-2-carbonyl]benzonitrile?
The InChIKey is JTLGDJBYQHZCBC-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H27N3O2/c22-15-16-9-11-17(12-10-16)21(26)24-14-6-2-1-5-13-23-20(25)18-7-3-4-8-19(18)24/h9-12,18-19H,1-8,13-14H2,(H,23,25)/t18-,19+/m1/s1.
What are the key properties of 4-[(1S,11R)-10-oxo-2,9-diazabicyclo[9.4.0]pentadecane-2-carbonyl]benzonitrile?
4-[(1S,11R)-10-oxo-2,9-diazabicyclo[9.4.0]pentadecane-2-carbonyl]benzonitrile has a molecular weight of 353.47 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,11R)-10-oxo-2,9-diazabicyclo[9.4.0]pentadecane-2-carbonyl]benzonitrile is sourced from PubChem (CID 110201199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).