Molecule ID: 3086674

IUPAC Name: methyl (1R,2S,3S,5S)-8-(3-fluoropropyl)-3-(4-(123I)iodanylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

Description: The molecule is an azabicycloalkane that is ecgonine methyl ester in which the N-methyl group is replaced by 3-fluoropropyl and the 3beta-hydroxy group is replaced by 4-((123)I)iodophenyl. Used for the imaging of dopamine transporters in the brain of adult patients with potential Parkinsonian Syndromes. It has a role as a radioactive imaging agent and a radiopharmaceutical. It is an azabicycloalkane, an organofluorine compound and a methyl ester. It derives from an ecgonine.

SMILES: COC(=O)[C@H]1[C@@H](c2ccc([123I])cc2)C[C@@H]2CC[C@H]1N2CCCF

SELFIES: [C][O][C][=Branch1][C][=O][C@H1][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][123I][C][=C][Ring1][#Branch1][C][C@@H1][C][C][C@H1][Ring1][=C][N][Ring1][Branch1][C][C][C][F]

InChI: InChI=1S/C18H23FINO2/c1-23-18(22)17-15(12-3-5-13(20)6-4-12)11-14-7-8-16(17)21(14)10-2-9-19/h3-6,14-17H,2,7-11H2,1H3/t14-,15+,16+,17-/m0/s1/i20-4

Molecular Properties:
- Polar Surface Area: 29.5 Ų
- LogP: 4.0