Molecule ID: 11957685

IUPAC Name: 9-chloro-3-methyl-5-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrobromide

Description: The molecule is a hydrobromide salt prepared from N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol and one equivalent of hydrogen bromide. Dopamine D1-like receptor partial agonist (Ki values are 1.18, 7.56, 920 and 399 nM for rat D1, D5, D2 and D3 receptors respectively). May act as an antagonist in vivo, producing anti-Parkinsonian effects and antagonising the behavioral effects of cocaine. It has a role as a dopamine agonist and a prodrug. It contains a N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+).

SMILES: Br.Cc1cccc(C2CN(C)CCc3c2cc(O)c(O)c3Cl)c1

SELFIES: [Br].[C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][C][N][Branch1][C][C][C][C][C][=C][Ring1][Branch2][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][Cl][=C][Ring2][Ring1][Branch1]

InChI: InChI=1S/C18H20ClNO2.BrH/c1-11-4-3-5-12(8-11)15-10-20(2)7-6-13-14(15)9-16(21)18(22)17(13)19;/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3;1H

Molecular Properties:
- Polar Surface Area: 43.7 Ų
- LogP: nan