Alisertib

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Properties Simple | Detailed

Formula C22H14ClFN4O4
IUPAC Name 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5h-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
Molecular Mass 452.822 g·mol−1
Heat of Formation 2791.5 ± 16.7 kJ·mol−1
Dipole Moment 1.25 ± 1.08 D
Volume 423.6 Å 3
Surface Area 379.17 Å 2
HOMO Energy -9.14 ± 0.55 eV
LUMO Energy -3.30 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[[9-chloro-7-(2-fluoro-6-methoxy-phenyl)-5h-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxy-benzoic acid
InChIKey ZLHFILGSQDJULK-UHFFFAOYSA-N
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Elements N F C O Cl