Products
  • Products
  • Buy offers
  • Encyclopedia
  • Msds lib
  • Synthesis
  • Reach Info
  • Suppliers
Home> Encyclopedia > Hot Product Listed 2   > 2,5-Ethano-2H-azocino[4,3-b]indole,4-ethylidene-1,3,4,5,6,7-hexahydro-6-methylene-, (4E,5R)-
1187479-72-6 structure

2,5-Ethano-2H-azocino[4,3-b]indole,4-ethylidene-1,3,4,5,6,7-hexahydro-6-methylene-, (4E,5R)-

Iupac Name:tert-butyl 4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxylate
CAS No.:1187479-72-6
Molecular Weight:466.513
Molecular Formula:C13H23NO2 (isomer)
Names and Identifiers
Synonyms

(+)-Apparicine 2,5-Ethano-2H-azocino[4,3-b]indole,4-ethylidene-1,3,4,5,6,7-hexahydro-6-methylene-, [R-(E)]- Apparicine Apparicine, (+)- Gomezin Gomezine NSC85631 Pericallin Pericalline Tabernoschizin Tabernoschizine(7CI)

Inchi
InChI=1S/C25H27FN4O4/c1-25(2,3)34-24(33)30-12-10-29(11-13-30)23(32)19-14-16(8-9-20(19)26)15-21-17-6-4-5-7-18(17)22(31)28-27-21/h4-9,14H,10-13,15H2,1-3H3,(H,28,31)
InChkey
LDWYSPDHYSLKIG-UHFFFAOYSA-N
Canonical Smiles
CC(C)(C)OC(=O)N1CCN(CC1)C(=O)C2=C(C=CC(=C2)CC3=NNC(=O)C4=CC=CC=C43)F
Properties
Density
1.24
Boiling Point
465.4°Cat760mmHg
Flash Point
76.2°C
Computational chemical data
  • Molecular Weight:466.513g/mol
  • Molecular Formula:C13H23NO2
  • Compound Is Canonicalized:True
  • Exact Mass:466.202
  • Monoisotopic Mass:466.202
  • Complexity:818
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:91.3A^2
  • Heavy Atom Count:34
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7uQAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHwAYAAAADEzBmAwyCINiBACo AyFyGACSAAAkAAAaiAE4BNgIYLKAlRGcIQhgjgCIiYcYiMCOgAACAAAQAAAAAAQAACAAAAAAAAAA AA==
 
<