Lapaquistat Acetate

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Formula C25H39ClN2O9
IUPAC Name 2-[1-[2-[(3r,5r)-7-chloro-1-(3-hydroxy-2,2-dimethyl-propyl)-5-(2-hydroxyethyl)-2-oxo-5h-4,1-benzoxazepin-3-yl]acetyl]-4-piperidyl]acetate dihydrate
Molecular Mass 547.038 g·mol−1
Heat of Formation -1610.5 ± 16.7 kJ·mol−1
Dipole Moment 5.79 ± 1.08 D
Volume 751.0 Å 3
Surface Area 509.09 Å 2
HOMO Energy -8.88 ± 0.55 eV
LUMO Energy 2.43 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[1-[2-[(3r,5s)-1-(3-acetoxy-2,2-dimethyl-propyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-keto-5h-4,1-benzoxazepin-3-yl]acetyl]-4-piperidyl]acetic acid
  • 2-[1-[2-[(3r,5s)-1-(3-acetoxy-2,2-dimethyl-propyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5h-4,1-benzoxazepin-3-yl]acetyl]-4-piperidyl]acetic acid
  • 2-[1-[2-[(3r,5s)-1-(3-acetoxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5h-4,1-benzoxazepin-3-yl]-1-oxoethyl]-4-piperidinyl]acetic acid
  • 2-[1-[2-[(3r,5s)-1-(3-acetyloxy-2,2-dimethyl-propyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5h-4,1-benzoxazepin-3-yl]ethanoyl]piperidin-4-yl]ethanoic acid
  • 2-[1-[2-[(3r,5s)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5h-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetic acid
  • d06609
  • lapaquistat acetate (usan)
CAS Number(s)
  • 189060-13-7
InChIKey CMLUGNQVANVZHY-POURPWNDSA-N
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Elements H C N O Cl