2-{[(2R)-1-(4-{4-[3-(1-Azepanyl)Propoxy]Phenyl}Butyl)-2-Pyrrolidinyl]Methyl}-4-(4-Chlorobenzyl)-1(2H)-Phthalazinone

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Formula C39H49ClN4O2
IUPAC Name 2-[[(1s,2r)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
Molecular Mass 641.285 g·mol−1
Heat of Formation -145.0 ± 16.7 kJ·mol−1
Dipole Moment 7.91 ± 1.08 D
Volume 818.36 Å 3
Surface Area 540.26 Å 2
HOMO Energy -8.33 ± 0.55 eV
LUMO Energy 2.08 ± eV
Point Group Symmetry C1
InChIKey YANGEESWIGIKOP-UUWRZZSWSA-N
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Elements H C N O Cl