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Substance Name: 1(2H)-Phthalazinone, 4-((4-chlorophenyl)methyl)-2-(1-(3-(4-fluorophenyl)propyl)hexahydro-1H-azepin-4-yl)-, hydrochloride, hydrate (1:1:1)
RN: 110406-48-9
InChIKey: DKTBQGOTWQYMKI-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C30-H31-Cl-F-N3-O.Cl-H.H2-O

Molecular Weight

  • 540.5068
 
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Names and Synonyms

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

Registry Numbers

CAS Registry Number

  • 110406-48-9

System Generated Number

  • 0110406489

Molecular Formulas

Molecular Formula

  • C30-H31-Cl-F-N3-O.Cl-H.H2-O

Molecular Formula Fragments

  • C30-H31-Cl-F-N3-O
  • Cl-H
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

InChI=1S/C30H31ClFN3O.ClH/c31-24-13-9-23(10-14-24)21-29-27-7-1-2-8-28(27)30(36)35(33-29)26-6-4-19-34(20-17-26)18-3-5-22-11-15-25(32)16-12-22;/h1-2,7-16,26H,3-6,17-21H2;1H

InChIKey

DKTBQGOTWQYMKI-UHFFFAOYSA-N

Smiles

Cl.Fc1ccc(CCCN2CCCC(CC2)N3N=C(Cc4ccc(Cl)cc4)c5ccccc5C3=O)cc1

Toxicity

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