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Substance Name: 1-Butanone, 4-(4-(8-chloro-10,11-dihydro-3-fluorodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)-1-(4-fluorophenyl)-, (Z)-2-butenedioate (1:1)
RN: 77795-82-5
InChIKey: RQUBTVZGOQXLSD-BTJKTKAUSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C28-H27-Cl-F2-N2-O-S.C4-H4-O4

Molecular Weight

  • 629.121
 
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Names and Synonyms

Synonym

  • VUFB-12434

Systematic Name

  • 1-Butanone, 4-(4-(8-chloro-10,11-dihydro-3-fluorodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)-1-(4-fluorophenyl)-, (Z)-2-butenedioate (1:1)

Registry Numbers

CAS Registry Number

  • 77795-82-5

System Generated Number

  • 0077795825

Molecular Formulas

Molecular Formula

  • C28-H27-Cl-F2-N2-O-S.C4-H4-O4

Molecular Formula Fragments

  • C28-H27-Cl-F2-N2-O-S
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C28H27ClF2N2OS.C4H4O4/c29-20-6-9-27-23(15-20)19(2-1-3-26(34)18-4-7-21(30)8-5-18)14-24-25(33-12-10-32-11-13-33)16-22(31)17-28(24)35-27;5-3(6)1-2-4(7)8/h4-9,15-17,19,32H,1-3,10-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1-

InChIKey

RQUBTVZGOQXLSD-BTJKTKAUSA-N

Smiles

c12c([N+]3CCNCC3)cc(F)cc1Sc1ccc(cc1[C@@H](CCCC(c1ccc(F)cc1)=O)C2)Cl.C(=C/C(=O)[O-])\C(O)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 503mg/kg (503mg/kg) BEHAVIORAL: ATAXIA Collection of Czechoslovak Chemical Communications. Vol. 46, Pg. 141, 1981.