[3H]WIN35428   

GtoPdb Ligand ID: 4605

Synonyms: [3H]-β-CFT | [3H]-2β-carboxymethy-3β-(4-fluorophenyl)tropane  | [3H]-WIN35428
   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 29.54
Molecular weight 277.15
XLogP 2.42
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COC(=O)C1C2CCC(N2C)CC1c1ccc(cc1)F
Isomeric SMILES COC(=O)[C@@H]1[C@H]2CC[C@H](N2C)C[C@@H]1c1ccc(cc1)F
InChI InChI=1S/C16H20FNO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15-/m0/s1
InChI Key QUSLQENMLDRCTO-YJNKXOJESA-N
Classification
Compound class Synthetic organic
IUPAC Name
methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Synonyms
[3H]-β-CFT | [3H]-2β-carboxymethy-3β-(4-fluorophenyl)tropane  | [3H]-WIN35428
Database Links
ChEMBL Ligand CHEMBL1944829
GtoPdb PubChem SID 178101325
PubChem CID 105056
RCSB PDB Ligand 42L
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