[18F]SPA-RQ   

GtoPdb Ligand ID: 3473

Synonyms: [18F]-SPA-RQ
   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 76.37
Molecular weight 450.18
XLogP 4.38
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES FCOc1ccc(cc1CNC1CCCNC1c1ccccc1)n1nnnc1C(F)(F)F
Isomeric SMILES [18F]COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)n1nnnc1C(F)(F)F
InChI InChI=1S/C21H22F4N6O/c22-13-32-18-9-8-16(31-20(21(23,24)25)28-29-30-31)11-15(18)12-27-17-7-4-10-26-19(17)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,17,19,26-27H,4,7,10,12-13H2/t17-,19-/m0/s1/i22-1
InChI Key KSKJMSAKVZSMMV-LBXDGNDASA-N
Classification
Compound class Synthetic organic
IUPAC Name
(2S,3S)-N-[[2-(fluoranylmethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine
Synonyms
[18F]-SPA-RQ
Database Links
GtoPdb PubChem SID 53801060
PubChem CID 6914513
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