N-Benzyl-2,2-Difluoro-3-[(9S,12S)-9-Isopropyl-4,7,10-Trioxo-2-Oxa-5,8,11-Triazabicyclo[12.2.2]Octadeca-1(16),14,17-Trien-12-Yl]-3-Oxopropanamide

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Properties Simple | Detailed

Formula C27H30F2N4O6
IUPAC Name n-benzyl-2,2-difluoro-3-[(3s,6s)-6-isopropyl-5,8,11-trioxo-13-oxa-4,7,10-triazabicyclo[12.2.2]octadeca-1(17),14(18),15-trien-3-yl]-3-oxo-propanamide
Molecular Mass 544.547 g·mol−1
Heat of Formation -1297.1 ± 16.7 kJ·mol−1
Dipole Moment 3.12 ± 1.08 D
Volume 652.09 Å 3
Surface Area 438.33 Å 2
HOMO Energy -9.01 ± 0.55 eV
LUMO Energy -0.37 ± eV
Point Group Symmetry C1
Synonyms
  • 2,2-difluoro-3-[(3s,6s)-6-isopropyl-5,8,11-trioxo-13-oxa-4,7,10-triazabicyclo[12.2.2]octadeca-1(17),14(18),15-trien-3-yl]-3-oxo-n-(phenylmethyl)propanamide
  • 2,2-difluoro-3-oxo-n-(phenylmethyl)-3-[(3s,6s)-5,8,11-trioxo-6-propan-2-yl-13-oxa-4,7,10-triazabicyclo[12.2.2]octadeca-1(17),14(18),15-trien-3-yl]propanamide
  • n-(benzyl)-2,2-difluoro-3-[(3s,6s)-6-isopropyl-5,8,11-triketo-13-oxa-4,7,10-triazabicyclo[12.2.2]octadeca-1(17),14(18),15-trien-3-yl]-3-keto-propionamide
InChIKey FENHLDPCCNRQQC-REWPJTCUSA-N
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