Marvin  02211214322D          

 23 24  0  0  0  0            999 V2000
    7.7795   -8.2796    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.8353  -10.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0100   -9.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6563   -9.2228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0100   -8.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8353   -8.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4484   -8.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4484   -9.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1794  -10.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8868   -9.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8868   -8.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1794   -8.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5942  -10.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5942   -8.4211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0379   -6.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4484   -5.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6467   -6.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4345   -6.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0476   -7.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8257   -7.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8310   -9.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4065   -9.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5815   -9.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  8  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
 21  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
 19  6  1  0  0  0  0
  8  7  2  0  0  0  0
 12  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
 12 11  2  0  0  0  0
 14 11  1  0  0  0  0
 20 15  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <ID>
CHEBI:63978

> <NAME>
N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol hydrobromide

> <DEFINITION>
A hydrobromide salt prepared from N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol and one equivalent of hydrogen bromide. Selective dopamine D1-like receptor partial agonist (IC50 values are 19.7 and 2425 nM for binding to D1-like and D2-like receptors respectively). Centrally active following systemic administration in vivo.

> <STAR>
3

> <SYNONYM>
SKF 77434 hydrobromide; N-allyl-7,8-dihydroxy-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine hydrobromide; 3-allyl-7,8-dihydroxy-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepinium bromide; 3-allyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide

> <IUPAC_NAME>
1-phenyl-3-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol hydrobromide

> <FORMULA>
C19H22BrNO2

> <MASS>
376.28700

> <MONOISOTOPIC_MASS>
375.08339

> <CHARGE>
0

> <SMILES>
Br.Oc1cc2CCN(CC=C)CC(c3ccccc3)c2cc1O

> <INCHI>
InChI=1S/C19H21NO2.BrH/c1-2-9-20-10-8-15-11-18(21)19(22)12-16(15)17(13-20)14-6-4-3-5-7-14;/h2-7,11-12,17,21-22H,1,8-10,13H2;1H

> <INCHIKEY>
JWQRAXTWDYUBFI-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
8658505

$$$$