ocinaplon   

GtoPdb Ligand ID: 4277

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 73.04
Molecular weight 301.1
XLogP 1.63
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(c1cnn2c1nccc2c1ccncc1)c1ccccn1
Isomeric SMILES O=C(c1cnn2c1nccc2c1ccncc1)c1ccccn1
InChI InChI=1S/C17H11N5O/c23-16(14-3-1-2-7-19-14)13-11-21-22-15(6-10-20-17(13)22)12-4-8-18-9-5-12/h1-11H
InChI Key OQJFBUOFGHPMSR-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-{3-[(pyridin-2-yl)carbonyl]pyrazolo[1,5-a]pyrimidin-7-yl}pyridine
International Nonproprietary Names
INN number INN
7311 ocinaplon
Database Links
CAS Registry No. 96604-21-6 (source: Scifinder)
ChEMBL Ligand CHEMBL2105199
GtoPdb PubChem SID 178101094
PubChem CID 216456
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Ocinaplon
Cat. No. 4410