N-(3-{1-[2-(8-Chloro-6-Oxo-5,6-Dihydro-11H-Pyrido[2,3-B][1,4]Benzodiazepin-11-Yl)-2-Oxoethyl]-4-Piperidinyl}Propyl)-N-Ethyl-2,2-Dimethylpentanamide

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Properties Simple | Detailed

Formula C31H42ClN5O3
IUPAC Name n-[3-[1-[2-(8-chloro-6-oxo-5h-pyrido[2,3-b][1,4]benzodiazepin-11-yl)-2-oxo-ethyl]-4-piperidyl]propyl]-n-ethyl-2,2-dimethyl-pentanamide
Molecular Mass 568.150 g·mol−1
Heat of Formation -496.5 ± 16.7 kJ·mol−1
Dipole Moment 4.28 ± 1.08 D
Volume 700.03 Å 3
Surface Area 505.39 Å 2
HOMO Energy -8.92 ± 0.55 eV
LUMO Energy 1.93 ± eV
Point Group Symmetry C1
Synonyms
  • bibn 99
  • bibn-99
  • n-(3-(1-(2-(8-chloro-5,6-dihydro-6-oxo-11h-pyrido(2,3-b)(1,4)benzodiazepin-11-yl)-2-oxoethyl)-4-piperidinyl)propyl)-n-ethyl-2,2-dimethylpentanamide
  • n-[3-[1-[2-(8-chloro-6-keto-5h-pyrido[2,3-b][1,4]benzodiazepin-11-yl)-2-keto-ethyl]-4-piperidyl]propyl]-n-ethyl-2,2-dimethyl-valeramide
  • n-[3-[1-[2-(8-chloro-6-oxo-5h-pyrido[2,3-b][1,4]benzodiazepin-11-yl)-2-oxo-ethyl]-4-piperidyl]propyl]-n-ethyl-2,2-dimethyl-pentanamide
  • n-[3-[1-[2-(8-chloro-6-oxo-5h-pyrido[2,3-b][1,4]benzodiazepin-11-yl)-2-oxo-ethyl]piperidin-4-yl]propyl]-n-ethyl-2,2-dimethyl-pentanamide
  • n-[3-[1-[2-(8-chloro-6-oxo-5h-pyrido[2,3-b][1,4]benzodiazepin-11-yl)-2-oxoethyl]-4-piperidinyl]propyl]-n-ethyl-2,2-dimethylpentanamide
  • n-[3-[1-[2-(8-chloro-6-oxo-5h-pyrido[2,3-b][1,4]benzodiazepin-11-yl)-2-oxoethyl]piperidin-4-yl]propyl]-n-ethyl-2,2-dimethylpentanamide
  • pentanamide, n-(3-(1-(2-(8-chloro-5,6-dihydro-6-oxo-11h-pyrido(2,3-b)(1,4)benzodiazepin-11-yl)-2-oxoethyl)-4-piperidinyl)propyl)-n-ethyl-2,2-dimethyl-
CAS Number(s)
  • 145301-48-0
InChIKey LUPAFPUKESJDMZ-UHFFFAOYSA-N
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