9-OH-risperidone   

GtoPdb Ligand ID: 67

Synonyms: 9-hydroxy-risperidone
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 84.39
Molecular weight 426.21
XLogP 2.69
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC1CCc2n(C1)c(=O)c(c(n2)C)CCN1CCC(CC1)c1noc2c1ccc(c2)F
Isomeric SMILES OC1CCc2n(C1)c(=O)c(c(n2)C)CCN1CCC(CC1)c1noc2c1ccc(c2)F
InChI InChI=1S/C23H27FN4O3/c1-14-18(23(30)28-13-17(29)3-5-21(28)25-14)8-11-27-9-6-15(7-10-27)22-19-4-2-16(24)12-20(19)31-26-22/h2,4,12,15,17,29H,3,5-11,13H2,1H3
InChI Key ABWPQNZPAOAQSG-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[2,1-b]pyrimidin-4-one
Synonyms
9-hydroxy-risperidone
Database Links
CAS Registry No. 147663-04-5 (source: Scifinder)
GtoPdb PubChem SID 135649866
PubChem CID 475100
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