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Substance Name: Benzoic acid, 2-chloro-, 2-(4-(2-(8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)ethyl)-1-piperazinyl)ethyl ester, dihydrochloride
RN: 77796-08-8
InChIKey: HEFZVTGJLHYMIE-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C31-H34-Cl-F2-N3-O2.2Cl-H

Molecular Weight

  • 626.9994
 
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Names and Synonyms

Synonym

  • VUFB-14131

Systematic Name

  • Benzoic acid, 2-chloro-, 2-(4-(2-(8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)ethyl)-1-piperazinyl)ethyl ester, dihydrochloride

Registry Numbers

CAS Registry Number

  • 77796-08-8

System Generated Number

  • 0077796088

Molecular Formulas

Molecular Formula

  • C31-H34-Cl-F2-N3-O2.2Cl-H

Molecular Formula Fragments

  • C31-H34-Cl-F2-N3-O2
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C31H34ClF2N3O2.2ClH/c32-29-6-2-1-4-28(29)31(38)39-21-20-36-16-14-35(15-17-36)18-19-37-13-3-5-26(23-7-9-24(33)10-8-23)27-12-11-25(34)22-30(27)37;;/h1-2,4,6-12,22,26H,3,5,13-21H2;2*1H

InChIKey

HEFZVTGJLHYMIE-UHFFFAOYSA-N

Smiles

c1ccc(c(c1)C(=O)OCCN2CCN(CC2)CCN3CCCC(c4c3cc(cc4)F)c5ccc(cc5)F)Cl.Cl.Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 2500mg/kg (2500mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 46, Pg. 148, 1981.