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Substance Name: 1-Butanone, 4-(4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)-1-(4-fluorophenyl)-, dihydrochloride, hydrate
RN: 77603-02-2
InChIKey: UZJNPDWNCSXMEU-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C28-H28-Cl-F-N2-O-S.2Cl-H.H2-O

Molecular Weight

  • 567.981
 
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Names and Synonyms

Synonym

  • VUFB-12,335

Systematic Name

  • 1-Butanone, 4-(4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)-1-(4-fluorophenyl)-, dihydrochloride, hydrate

Registry Numbers

CAS Registry Number

  • 77603-02-2

System Generated Number

  • 0077603022

Molecular Formulas

Molecular Formula

  • C28-H28-Cl-F-N2-O-S.2Cl-H.H2-O

Molecular Formula Fragments

  • C28-H28-Cl-F-N2-O-S
  • Cl-H
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C28H28ClFN2OS.2ClH/c29-22-9-12-28-24(19-22)25(18-21-4-1-2-6-27(21)34-28)32-16-14-31(15-17-32)13-3-5-26(33)20-7-10-23(30)11-8-20;;/h1-2,4,6-12,19,25H,3,5,13-18H2;2*1H

InChIKey

UZJNPDWNCSXMEU-UHFFFAOYSA-N

Smiles

c1ccc2c(c1)CC(c3cc(ccc3S2)Cl)N4CCN(CC4)CCCC(=O)c5ccc(cc5)F.Cl.Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 1184mg/kg (1184mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 45, Pg. 3182, 1980.