4'-(4,4-Difluoro-5-(2-(4-Dimethylaminopiperidino)-2-Oxoethylidene)-2,3,4,5-Tetrahydro-1H-1-Benzoazepine-1-Carbonyl)-2-Phenylbenzanilide

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Properties Simple | Detailed

Formula C24H15F2N4O3
IUPAC Name [(e)-2-cyanopent-1-en-3-ynyl]-methylidyne-ammonium; 1-[4,4-difluoro-5-(2-hydroxyethynyl)-5h-1-benzazepin-1-yl]-2-methylene-4-nitroso-but-3-yn-1-one
Molecular Mass 445.398 g·mol−1
Heat of Formation -544.8 ± 16.7 kJ·mol−1
Dipole Moment 10.26 ± 1.08 D
Volume 782.13 Å 3
Surface Area 562.63 Å 2
HOMO Energy -8.76 ± 0.55 eV
LUMO Energy 2.33 ± eV
Point Group Symmetry C1
Synonyms
  • n-[4-[(5z)-5-[2-(4-dimethylamino-1-piperidyl)-2-keto-ethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenyl-benzamide
  • n-[4-[(5z)-5-[2-(4-dimethylamino-1-piperidyl)-2-oxo-ethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenyl-benzamide
  • n-[4-[(5z)-5-[2-(4-dimethylaminopiperidin-1-yl)-2-oxoethylidene]-4,4-difluoro2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide
  • n-[4-[[(5z)-5-[2-(4-dimethylamino-1-piperidinyl)-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepin-1-yl]-oxomethyl]phenyl]-2-phenylbenzamide
  • n-[4-[[(5z)-5-[2-(4-dimethylaminopiperidin-1-yl)-2-oxo-ethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepin-1-yl]carbonyl]phenyl]-2-phenyl-benzamide
InChIKey ICRPTZMWRJGNQI-CLIDGEQKSA-N
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