4-[3-(1,4-Diazepan-1-Ylcarbonyl)-4-Fluorobenzyl]-1(2H)-Phthalazinone

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Properties Simple | Detailed

Formula C21H21FN4O2
IUPAC Name 4-[[3-(1,4-diazepane-1-carbonyl)-4-fluoro-phenyl]methyl]-2h-phthalazin-1-one
Molecular Mass 380.415 g·mol−1
Heat of Formation -217.5 ± 16.7 kJ·mol−1
Dipole Moment 7.23 ± 1.08 D
Volume 439.53 Å 3
Surface Area 375.44 Å 2
HOMO Energy -9.01 ± 0.55 eV
LUMO Energy 1.99 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[3-(1,4-diazepane-1-carbonyl)-4-fluoro-benzyl]-2h-phthalazin-1-one
  • 4-[[3-(1,4-diazepan-1-yl-oxomethyl)-4-fluorophenyl]methyl]-2h-phthalazin-1-one
  • 4-[[3-(1,4-diazepan-1-ylcarbonyl)-4-fluoro-phenyl]methyl]-2h-phthalazin-1-one
  • 4-[[3-(1,4-diazepane-1-carbonyl)-4-fluoro-phenyl]methyl]-2h-phthalazin-1-one
InChIKey HGEPGGJUGUMFHT-UHFFFAOYSA-N
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