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Substance Name: 1,8-Octanedione, 1,8-bis(4-fluorophenyl)-2,7-bis((hexahydro-1H-azepin-1-yl)methyl)-, dihydrochloride
RN: 120698-39-7
InChIKey: KJXOXMZLQWFOCR-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C34-H46-F2-N2-O2.2Cl-H

Molecular Weight

  • 625.6672
 
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Names and Synonyms

Synonym

  • 1,8-Bis(4-fluorophenyl)-2,7-bis((hexahydro-1H-azepin-1-yl)methyl)-1,8-octanedione 2HCl

Systematic Name

  • 1,8-Octanedione, 1,8-bis(4-fluorophenyl)-2,7-bis((hexahydro-1H-azepin-1-yl)methyl)-, dihydrochloride

Registry Numbers

CAS Registry Number

  • 120698-39-7

System Generated Number

  • 0120698397

Molecular Formulas

Molecular Formula

  • C34-H46-F2-N2-O2.2Cl-H

Molecular Formula Fragments

  • C34-H46-F2-N2-O2
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C34H46F2N2O2.2ClH/c35-31-17-13-27(14-18-31)33(39)29(25-37-21-7-1-2-8-22-37)11-5-6-12-30(26-38-23-9-3-4-10-24-38)34(40)28-15-19-32(36)20-16-28;;/h13-20,29-30H,1-12,21-26H2;2*1H

InChIKey

KJXOXMZLQWFOCR-UHFFFAOYSA-N

Smiles

c1cc(ccc1C(=O)C(CCCCC(CN2CCCCCC2)C(=O)c3ccc(cc3)F)CN4CCCCCC4)F.Cl.Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 312mg/kg (312mg/kg)   Pharmaceutical Chemistry Journal Vol. 22, Pg. 676, 1988.