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Substance Name: 1(2H)-Phthalazinone, 4-((4-chlorophenyl)methyl)-2-(1-(3-(3,4-dimethoxyphenyl)propyl)hexahydro-1H-azepin-4-yl)-, hydrochloride, hydrate (1:1:1)
RN: 110406-50-3
InChIKey: GZBUBDWWYJUJJB-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C32-H36-Cl-N3-O3.Cl-H.H2-O

Molecular Weight

  • 582.5683
 
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Names and Synonyms

  • 1(2H)-Phthalazinone, 4-((4-chlorophenyl)methyl)-2-(1-(3-(3,4-dimethoxyphenyl)propyl)hexahydro-1H-azepin-4-yl)-, hydrochloride, hydrate (1:1:1)

Registry Numbers

CAS Registry Number

  • 110406-50-3

System Generated Number

  • 0110406503

Molecular Formulas

Molecular Formula

  • C32-H36-Cl-N3-O3.Cl-H.H2-O

Molecular Formula Fragments

  • C32-H36-Cl-N3-O3
  • Cl-H
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C32H36ClN3O3.ClH/c1-38-30-16-13-23(22-31(30)39-2)7-5-18-35-19-6-8-26(17-20-35)36-32(37)28-10-4-3-9-27(28)29(34-36)21-24-11-14-25(33)15-12-24;/h3-4,9-16,22,26H,5-8,17-21H2,1-2H3;1H

InChIKey

GZBUBDWWYJUJJB-UHFFFAOYSA-N

Smiles

COc1ccc(cc1OC)CCCN2CCCC(CC2)n3c(=O)c4ccccc4c(n3)Cc5ccc(cc5)Cl.Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 500mg/kg (500mg/kg)   United States Patent Document. Vol. #4841047,