Molecule ID: 133538

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

Description: The molecule is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a 3-methylphenyl substituent at position 1, a methyl substituent at position 3, a chloro substituent at position 6 and two hydroxy substituents at positions 7 and 8. 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. It is a benzazepine, a member of catechols, a tertiary amino compound and an organochlorine compound. It is a conjugate base of a N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+).

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

SELFIES: [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/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

Molecular Properties:
- Polar Surface Area: 43.7 Ų
- LogP: 3.6