N-[(3S,4S)-4-{(E)-2-[4-(2-Fluoro-6-Hydroxy-3-Methoxybenzoyl)Phenyl]Vinyl}-3-Azepanyl]Isonicotinamide

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Properties Simple | Detailed

Formula C28H28FN3O4
IUPAC Name n-[(3s,4s)-4-[(e)-2-[4-(2-fluoro-6-hydroxy-3-methoxy-benzoyl)phenyl]vinyl]azepan-3-yl]pyridine-4-carboxamide
Molecular Mass 489.538 g·mol−1
Heat of Formation -501.8 ± 16.7 kJ·mol−1
Dipole Moment 4.51 ± 1.08 D
Volume 579.37 Å 3
Surface Area 448.35 Å 2
HOMO Energy -9.18 ± 0.55 eV
LUMO Energy 1.97 ± eV
Point Group Symmetry C1
Synonyms
  • (3r,4s)-n-(4-{trans-2-[4-(2-fluoro-6-hydroxy-3-methoxy-benzoyl)-phenyl]-vinyl}-azepan-3-yl)-isonicotinamide
  • i08
  • n-[(3s,4s)-4-[(e)-2-[4-(2-fluoro-6-hydroxy-3-methoxy-benzoyl)phenyl]vinyl]azepan-3-yl]isonicotinamide
  • n-[(3s,4s)-4-[(e)-2-[4-(2-fluoro-6-hydroxy-3-methoxy-benzoyl)phenyl]vinyl]azepan-3-yl]pyridine-4-carboxamide
  • n-[(3s,4s)-4-[(e)-2-[4-(2-fluoro-6-hydroxy-3-methoxy-phenyl)carbonylphenyl]ethenyl]azepan-3-yl]pyridine-4-carboxamide
  • n-[(3s,4s)-4-[(e)-2-[4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)phenyl]ethenyl]azepan-3-yl]pyridine-4-carboxamide
  • n-[(3s,4s)-4-[(e)-2-[4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)-oxomethyl]phenyl]vinyl]-3-azepanyl]-4-pyridinecarboxamide
InChIKey QXALMENQPNPILV-ANFMQWFKSA-N
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