3-[2-[9-(3-chlorobenzoyl)-1,9-diazabicyclo[5.4.0]undeca-2,5,6-trien-2-yl]ethynyl]benzonitrile

C25H18ClN3O — CID 153328640

IUPAC3-[2-[9-(3-chlorobenzoyl)-1,9-diazabicyclo[5.4.0]undeca-2,5,6-trien-2-yl]ethynyl]benzonitrile
SMILESN#Cc1cccc(C#CC2=CCC=C=C3CN(C(=O)c4cccc(Cl)c4)CCN32)c1
InChIInChI=1S/C25H18ClN3O/c26-22-8-4-7-21(16-22)25(30)28-13-14-29-23(9-1-2-10-24(29)18-28)12-11-19-5-3-6-20(15-19)17-27/h2-9,15-16H,1,13-14,18H2
InChIKeyUDSZIKPQRMWBKI-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.35
Rot. Bonds1

About 3-[2-[9-(3-chlorobenzoyl)-1,9-diazabicyclo[5.4.0]undeca-2,5,6-trien-2-yl]ethynyl]benzonitrile

3-[2-[9-(3-chlorobenzoyl)-1,9-diazabicyclo[5.4.0]undeca-2,5,6-trien-2-yl]ethynyl]benzonitrile (PubChem CID 153328640) has the molecular formula C25H18ClN3O and a molecular weight of 411.89 g/mol. Its IUPAC name is 3-[2-[9-(3-chlorobenzoyl)-1,9-diazabicyclo[5.4.0]undeca-2,5,6-trien-2-yl]ethynyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[9-(3-chlorobenzoyl)-1,9-diazabicyclo[5.4.0]undeca-2,5,6-trien-2-yl]ethynyl]benzonitrile
PubChem CID153328640
Molecular FormulaC25H18ClN3O
Molecular Weight411.89 g/mol
Exact Mass411.11
IUPAC Name3-[2-[9-(3-chlorobenzoyl)-1,9-diazabicyclo[5.4.0]undeca-2,5,6-trien-2-yl]ethynyl]benzonitrile
SMILESN#Cc1cccc(C#CC2=CCC=C=C3CN(C(=O)c4cccc(Cl)c4)CCN32)c1
InChIInChI=1S/C25H18ClN3O/c26-22-8-4-7-21(16-22)25(30)28-13-14-29-23(9-1-2-10-24(29)18-28)12-11-19-5-3-6-20(15-19)17-27/h2-9,15-16H,1,13-14,18H2
InChIKeyUDSZIKPQRMWBKI-UHFFFAOYSA-N
XLogP4.35
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[2-[9-(3-chlorobenzoyl)-1,9-diazabicyclo[5.4.0]undeca-2,5,6-trien-2-yl]ethynyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[7-(3-chlorobenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethynyl]benzonitrile
CID 139347500
1-(3-chlorobenzoyl)piperidine-4-carbonitrile
CID 39351559
3-[4-[4-(dimethylamino)benzoyl]piperazine-1-carbonyl]benzonitrile
CID 110365202
3-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile
CID 114523287
3-(4-propanoylpiperazine-1-carbonyl)benzonitrile
CID 110817109
3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245
3-[2-(4-chlorophenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]benzonitrile
CID 77089409
3-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)benzonitrile
CID 9254489
[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069884
[4-(2-chloroethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 39161623
3-(4-hydroxypiperidine-1-carbonyl)benzonitrile
CID 24690177
(3-chlorophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 63106751

Frequently Asked Questions

What is the IUPAC name of 3-[2-[9-(3-chlorobenzoyl)-1,9-diazabicyclo[5.4.0]undeca-2,5,6-trien-2-yl]ethynyl]benzonitrile?
The IUPAC name of 3-[2-[9-(3-chlorobenzoyl)-1,9-diazabicyclo[5.4.0]undeca-2,5,6-trien-2-yl]ethynyl]benzonitrile (CID 153328640) is 3-[2-[9-(3-chlorobenzoyl)-1,9-diazabicyclo[5.4.0]undeca-2,5,6-trien-2-yl]ethynyl]benzonitrile.
What is the SMILES notation for 3-[2-[9-(3-chlorobenzoyl)-1,9-diazabicyclo[5.4.0]undeca-2,5,6-trien-2-yl]ethynyl]benzonitrile?
The canonical SMILES for 3-[2-[9-(3-chlorobenzoyl)-1,9-diazabicyclo[5.4.0]undeca-2,5,6-trien-2-yl]ethynyl]benzonitrile is N#Cc1cccc(C#CC2=CCC=C=C3CN(C(=O)c4cccc(Cl)c4)CCN32)c1.
What is the InChIKey of 3-[2-[9-(3-chlorobenzoyl)-1,9-diazabicyclo[5.4.0]undeca-2,5,6-trien-2-yl]ethynyl]benzonitrile?
The InChIKey is UDSZIKPQRMWBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O/c26-22-8-4-7-21(16-22)25(30)28-13-14-29-23(9-1-2-10-24(29)18-28)12-11-19-5-3-6-20(15-19)17-27/h2-9,15-16H,1,13-14,18H2.
What are the key properties of 3-[2-[9-(3-chlorobenzoyl)-1,9-diazabicyclo[5.4.0]undeca-2,5,6-trien-2-yl]ethynyl]benzonitrile?
3-[2-[9-(3-chlorobenzoyl)-1,9-diazabicyclo[5.4.0]undeca-2,5,6-trien-2-yl]ethynyl]benzonitrile has a molecular weight of 411.89 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[9-(3-chlorobenzoyl)-1,9-diazabicyclo[5.4.0]undeca-2,5,6-trien-2-yl]ethynyl]benzonitrile is sourced from PubChem (CID 153328640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).