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Substance Name: 1(2H)-Phthalazinone, 4-((4-chlorophenyl)methyl)-2-(1-((4-fluorophenyl)methyl)hexahydro-1H-azepin-4-yl)-, monohydrochloride
RN: 110406-28-5
InChIKey: VCGIMTIGXRXOCG-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C28-H27-Cl-F-N3-O.Cl-H

Molecular Weight

  • 512.4532
 
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Names and Synonyms

Synonym

  • 4-(p-Chlorobenzyl)-2-(1-(4-fluorobenzyl)-4-hexahydroazepinyl)-1(2H)-phthalazinone HCl

Systematic Name

  • 1(2H)-Phthalazinone, 4-((4-chlorophenyl)methyl)-2-(1-((4-fluorophenyl)methyl)hexahydro-1H-azepin-4-yl)-, monohydrochloride

Registry Numbers

CAS Registry Number

  • 110406-28-5

System Generated Number

  • 0110406285

Molecular Formulas

Molecular Formula

  • C28-H27-Cl-F-N3-O.Cl-H

Molecular Formula Fragments

  • C28-H27-Cl-F-N3-O
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C28H27ClFN3O.ClH/c29-22-11-7-20(8-12-22)18-27-25-5-1-2-6-26(25)28(34)33(31-27)24-4-3-16-32(17-15-24)19-21-9-13-23(30)14-10-21;/h1-2,5-14,24H,3-4,15-19H2;1H

InChIKey

VCGIMTIGXRXOCG-UHFFFAOYSA-N

Smiles

c1ccc2c(c1)c(nn(c2=O)C3CCCN(CC3)Cc4ccc(cc4)F)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,