N-{(3R,4R)-4-[(4-{3-[(2R)-3,3-Dimethyl-2-Piperidinyl]-2-Fluoro-6-Hydroxybenzoyl}Benzoyl)Amino]-3-Azepanyl}Isonicotinamide

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Properties Simple | Detailed

Formula C33H38FN5O4
IUPAC Name n-[(3r,4r)-4-[[4-[3-[(2r)-3,3-dimethyl-2-piperidyl]-2-fluoro-6-hydroxy-benzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide
Molecular Mass 587.684 g·mol−1
Heat of Formation -646.6 ± 16.7 kJ·mol−1
Dipole Moment 5.85 ± 1.08 D
Volume 704.64 Å 3
Surface Area 501.38 Å 2
HOMO Energy -8.78 ± 0.55 eV
LUMO Energy 2.27 ± eV
Point Group Symmetry C1
Synonyms
  • n-[(3r,4r)-4-[[4-[3-[(2r)-3,3-dimethyl-2-piperidyl]-2-fluoro-6-hydroxy-benzoyl]benzoyl]amino]azepan-3-yl]isonicotinamide
  • n-[(3r,4r)-4-[[4-[3-[(2r)-3,3-dimethyl-2-piperidyl]-2-fluoro-6-hydroxy-benzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide
  • n-[(3r,4r)-4-[[4-[3-[(2r)-3,3-dimethylpiperidin-2-yl]-2-fluoro-6-hydroxy-phenyl]carbonylphenyl]carbonylamino]azepan-3-yl]pyridine-4-carboxamide
  • n-[(3r,4r)-4-[[4-[3-[(2r)-3,3-dimethylpiperidin-2-yl]-2-fluoro-6-hydroxybenzoyl]benzoyl]amino]azepan-3-yl]pyridine-4-carboxamide
  • n-[(3r,4r)-4-[[[4-[[3-[(2r)-3,3-dimethyl-2-piperidinyl]-2-fluoro-6-hydroxyphenyl]-oxomethyl]phenyl]-oxomethyl]amino]-3-azepanyl]-4-pyridinecarboxamide
  • n-{4-[(4-{3-[(2r)-3,3-dimethylpiperidin-2-yl]-2-fluoro-6-hydroxybenzoyl}benzoyl)amino]azepan-3-yl}isonicotinamide
  • r68
InChIKey LLDRWTNKJQFSDC-KQZWIPHESA-N
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