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Substance Name: 1-Butanone, 4-(9-fluoro-1,3,4,4a,5,6,11,11a-octahydro-2H-pyrido(4,3-b)carbazol-2-yl)-1-(4-fluorophenyl)-, trans-, (E)-2-butenedioate (1:1)
RN: 112853-83-5
InChIKey: YIXDWFKDKNRKNN-WPJKWKJRSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C25-H26-F2-N2-O.C4-H4-O4

Molecular Weight

  • 524.561
 
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Names and Synonyms

  • 1-Butanone, 4-(9-fluoro-1,3,4,4a,5,6,11,11a-octahydro-2H-pyrido(4,3-b)carbazol-2-yl)-1-(4-fluorophenyl)-, trans-, (E)-2-butenedioate (1:1)

Registry Numbers

CAS Registry Number

  • 112853-83-5

System Generated Number

  • 0112853835

Molecular Formulas

Molecular Formula

  • C25-H26-F2-N2-O.C4-H4-O4

Molecular Formula Fragments

  • C25-H26-F2-N2-O
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C25H26F2N2O.C4H4O4/c26-19-5-3-16(4-6-19)25(30)2-1-10-29-11-9-17-13-24-21(12-18(17)15-29)22-14-20(27)7-8-23(22)28-24;5-3(6)1-2-4(7)8/h3-8,14,17-18,28H,1-2,9-13,15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t17-,18+;/m1./s1

InChIKey

YIXDWFKDKNRKNN-WPJKWKJRSA-N

Smiles

c1cc(ccc1C(=O)CCCN2CC[C@@H]3Cc4c(c5cc(ccc5[nH]4)F)C[C@H]3C2)F.C(=C/C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 150mg/kg (150mg/kg)   Indian Journal of Chemistry, Section B: Organic Chemistry, Including Medicinal Chemistry. Vol. 26, Pg. 335, 1987.