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Substance Name: 1-Butanone, 1-(4-fluorophenyl)-4-(1,3,4,4a,5,6,11,11a-octahydro-2H-pyrido(4,3-b)carbazol-2-yl)-, trans-, (E)-2-butenedioate (1:1)
RN: 112853-81-3
InChIKey: IEIHCXTXNCVIAZ-TVKQSPFFSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C25-H27-F-N2-O.C4-H4-O4

Molecular Weight

  • 506.5709
 
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Names and Synonyms

  • 1-Butanone, 1-(4-fluorophenyl)-4-(1,3,4,4a,5,6,11,11a-octahydro-2H-pyrido(4,3-b)carbazol-2-yl)-, trans-, (E)-2-butenedioate (1:1)

Registry Numbers

CAS Registry Number

  • 112853-81-3

System Generated Number

  • 0112853813

Molecular Formulas

Molecular Formula

  • C25-H27-F-N2-O.C4-H4-O4

Molecular Formula Fragments

  • C25-H27-F-N2-O
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C25H27FN2O.C4H4O4/c26-20-9-7-17(8-10-20)25(29)6-3-12-28-13-11-18-15-24-22(14-19(18)16-28)21-4-1-2-5-23(21)27-24;5-3(6)1-2-4(7)8/h1-2,4-5,7-10,18-19,27H,3,6,11-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t18-,19+;/m1./s1

InChIKey

IEIHCXTXNCVIAZ-TVKQSPFFSA-N

Smiles

c1ccc2c(c1)c3c([nH]2)C[C@H]4CCN(C[C@@H]4C3)CCCC(=O)c5ccc(cc5)F.C(=C/C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 300mg/kg (300mg/kg)   Indian Journal of Chemistry, Section B: Organic Chemistry, Including Medicinal Chemistry. Vol. 26, Pg. 335, 1987.