ocaperidone   

GtoPdb Ligand ID: 46

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 63.64
Molecular weight 420.2
XLogP 4.02
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Fc1ccc2c(c1)onc2C1CCN(CC1)CCc1c(C)nc2n(c1=O)cccc2C
Isomeric SMILES Fc1ccc2c(c1)onc2C1CCN(CC1)CCc1c(C)nc2n(c1=O)cccc2C
InChI InChI=1S/C24H25FN4O2/c1-15-4-3-10-29-23(15)26-16(2)19(24(29)30)9-13-28-11-7-17(8-12-28)22-20-6-5-18(25)14-21(20)31-27-22/h3-6,10,14,17H,7-9,11-13H2,1-2H3
InChI Key ZZQNEJILGNNOEP-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2,9-dimethylpyrido[2,1-b]pyrimidin-4-one
International Nonproprietary Names
INN number INN
6679 ocaperidone
Database Links
CAS Registry No. 129029-23-8 (source: Scifinder)
ChEMBL Ligand CHEMBL2104619
GtoPdb PubChem SID 135650754
PubChem CID 71351
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Wikipedia Ocaperidone