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Substance Name: Vufb 10662
RN: 70931-19-0
InChIKey: QOCLFWVBYMIZCS-SPIKMXEPSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C23-H29-F-N2-O-S.2C4-H4-O4.1/2H2-O

Molecular Weight

  • 632.702
 
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Names and Synonyms

Name of Substance

  • Vufb 10662

Synonym

  • Compound 10662

Systematic Names

  • 1-Piperazineethanol, 4-(3-fluoro-10,11-dihydro-8-(1-methylethyl)dibenzo(b,f)thiepin-10-yl)-, (Z)-2-butenedioate (1:2) (salt)
  • 1-Piperazineethanol, 4-(3-fluoro-10,11-dihydro-8-(1-methylethyl)dibenzo(b,f)thiepin-10-yl)-, (Z)-2-butenedioate (salt), hydrate (2:4:1)

Registry Numbers

CAS Registry Number

  • 70931-19-0

System Generated Number

  • 0070931190

Molecular Formulas

Molecular Formula

  • C23-H29-F-N2-O-S.2C4-H4-O4.1/2H2-O

Molecular Formula Fragments

  • C23-H29-F-N2-O-S
  • C4-H4-O4
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C23H29FN2OS.2C4H4O4/c1-16(2)17-4-6-22-20(13-17)21(26-9-7-25(8-10-26)11-12-27)14-18-3-5-19(24)15-23(18)28-22;2*5-3(6)1-2-4(7)8/h3-6,13,15-16,21,27H,7-12,14H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-

InChIKey

QOCLFWVBYMIZCS-SPIKMXEPSA-N

Smiles

C(\C=C/C(O)=O)(=O)O.N1(CCN(CC1)[C@@H]1Cc2c(Sc3c1cc(cc3)C(C)C)cc(cc2)F)CCO.C(=O)(O)\C=C/C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 230mg/kg (230mg/kg)   United States Patent Document. Vol. #4243805,