Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: 1(2H)-Phthalazinone, 4-((4-chlorophenyl)methyl)-2-(1-(2-(4-fluorophenyl)ethyl)hexahydro-1H-azepin-4-yl)-, hydrochloride, hydrate (1:1:1)
RN: 110406-43-4
InChIKey: ITFNMJQDCCGFGT-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C29-H29-Cl-F-N3-O.Cl-H.H2-O

Molecular Weight

  • 526.48
 
* denotes mobile formatted website

Links to Resources

NLM Resources (File Locators)

Other Resources (Internet Locators)


Search for this InChIKey on the Web

Names and Synonyms

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

Registry Numbers

CAS Registry Number

  • 110406-43-4

System Generated Number

  • 0110406434

Molecular Formulas

Molecular Formula

  • C29-H29-Cl-F-N3-O.Cl-H.H2-O

Molecular Formula Fragments

  • C29-H29-Cl-F-N3-O
  • Cl-H
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

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

InChIKey

ITFNMJQDCCGFGT-UHFFFAOYSA-N

Smiles

c1ccc2c(c1)c(nn(c2=O)C3CCCN(CC3)CCc4ccc(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,