1-(4-{3-[(3R,3Ar)-2-Acetyl-8-Fluoro-3-Phenyl-3A,4-Dihydro-3H-Pyrazolo[5,1-C][1,4]Benzoxazin-3-Yl]Propyl}-1-Piperazinyl)Ethanone

Molecule SVG Image

Properties Simple | Detailed

Formula C27H31FN4O3
IUPAC Name 1-[(3r,3ar)-3-[3-(4-acetylpiperazin-1-yl)propyl]-8-fluoro-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazin-2-yl]ethanone
Molecular Mass 478.558 g·mol−1
Heat of Formation -351.5 ± 16.7 kJ·mol−1
Dipole Moment 4.92 ± 1.08 D
Volume 567.18 Å 3
Surface Area 467.52 Å 2
HOMO Energy -8.95 ± 0.55 eV
LUMO Energy 2.17 ± eV
Point Group Symmetry C1
Synonyms
  • 1-[(3r,3ar)-3-[3-(4-acetyl-1-piperazinyl)propyl]-8-fluoro-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazin-2-yl]ethanone
  • 1-[(3r,3ar)-3-[3-(4-acetylpiperazin-1-yl)propyl]-8-fluoro-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazin-2-yl]ethanone
  • 1-[(3r,3ar)-3-[3-(4-ethanoylpiperazin-1-yl)propyl]-8-fluoro-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazin-2-yl]ethanone
InChIKey BWKAHABETZLDBG-AHKZPQOWSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C F O N