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Substance Name: 1(2H)-Phthalazinone, 4-((4-fluorophenyl)methyl)-2-(1-(3-(3-fluorophenyl)propyl)hexahydro-1H-azepin-4-yl)-, hydrochloride, hydrate (1:1:1)
RN: 110406-58-1
InChIKey: ORQKJMLQFHRXQE-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C30-H31-F2-N3-O.Cl-H.H2-O

Molecular Weight

  • 524.0518
 
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Names and Synonyms

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

Registry Numbers

CAS Registry Number

  • 110406-58-1

System Generated Number

  • 0110406581

Molecular Formulas

Molecular Formula

  • C30-H31-F2-N3-O.Cl-H.H2-O

Molecular Formula Fragments

  • C30-H31-F2-N3-O
  • Cl-H
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C30H31F2N3O.ClH/c31-24-14-12-23(13-15-24)21-29-27-10-1-2-11-28(27)30(36)35(33-29)26-9-5-18-34(19-16-26)17-4-7-22-6-3-8-25(32)20-22;/h1-3,6,8,10-15,20,26H,4-5,7,9,16-19,21H2;1H

InChIKey

ORQKJMLQFHRXQE-UHFFFAOYSA-N

Smiles

c1ccc2c(c1)c(nn(c2=O)C3CCCN(CC3)CCCc4cccc(c4)F)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,