4-(4-(4-(2-Pyrimidyl)-1-Piperazinyl)Butyl)-1,4-Benzoxazepine-3,5(2H,4H)-Dione

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Properties Simple | Detailed

Formula C21H25N5O3
IUPAC Name 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepine-3,5-dione
Molecular Mass 395.455 g·mol−1
Heat of Formation -200.4 ± 16.7 kJ·mol−1
Dipole Moment 4.81 ± 1.08 D
Volume 468.33 Å 3
Surface Area 412.91 Å 2
HOMO Energy -8.69 ± 0.55 eV
LUMO Energy -1.01 ± eV
Point Group Symmetry C1
Synonyms
  • 1,4-benzoxazepine-3,5(2h,4h)-dione, 4-(4-(4-(2-pyrimidyl)-1-piperazinyl)butyl)-
  • 4-(4-(4-(2-pyrimidinyl)piperazin-1-yl)butyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-3,5-dione
  • 4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepine-3,5-quinone
  • 4-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-1,4-benzoxazepine-3,5-dione
  • sun 8399
  • sun-8399
CAS Number(s)
  • 131112-58-8
InChIKey ITTHDTFPCPHJOU-UHFFFAOYSA-N
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