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Substance Name: 1(2H)-Phthalazinone, 2-(1-(2-(4-chlorophenyl)ethyl)hexahydro-1H-azepin-4-yl)-4-((4-fluorophenyl)methyl)-, monohydrochloride
RN: 110406-51-4
InChIKey: KJERGQXAISEICM-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C29-H29-Cl-F-N3-O.Cl-H

Molecular Weight

  • 526.48
 
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Names and Synonyms

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

Registry Numbers

CAS Registry Number

  • 110406-51-4

System Generated Number

  • 0110406514

Molecular Formulas

Molecular Formula

  • C29-H29-Cl-F-N3-O.Cl-H

Molecular Formula Fragments

  • C29-H29-Cl-F-N3-O
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C29H29ClFN3O.ClH/c30-23-11-7-21(8-12-23)15-18-33-17-3-4-25(16-19-33)34-29(35)27-6-2-1-5-26(27)28(32-34)20-22-9-13-24(31)14-10-22;/h1-2,5-14,25H,3-4,15-20H2;1H

InChIKey

KJERGQXAISEICM-UHFFFAOYSA-N

Smiles

c1ccc2c(c1)c(nn(c2=O)C3CCCN(CC3)CCc4ccc(cc4)Cl)Cc5ccc(cc5)F.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,