(2E)-3-[(11R,11As)-9,11-Dimethoxy-5-Oxo-5,10,11,11A-Tetrahydro-1H-Pyrrolo[2,1-C][1,4]Benzodiazepin-2-Yl]-N,N-Dimethylacrylamide

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Properties Simple | Detailed

Formula C19H23N3O4
IUPAC Name (e)-3-[(6r,6as)-4,6-dimethoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]-n,n-dimethyl-prop-2-enamide
Molecular Mass 357.404 g·mol−1
Heat of Formation -416.7 ± 16.7 kJ·mol−1
Dipole Moment 8.10 ± 1.08 D
Volume 426.84 Å 3
Surface Area 375.4 Å 2
HOMO Energy -8.43 ± 0.55 eV
LUMO Energy -0.54 ± eV
Point Group Symmetry C1
Synonyms
  • (e)-3-[(6r,6as)-11-keto-4,6-dimethoxy-5,6,6a,7-tetrahydropyrrolo[5,1-c][1,4]benzodiazepin-8-yl]-n,n-dimethyl-acrylamide
  • (e)-3-[(6r,6as)-4,6-dimethoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[5,1-c][1,4]benzodiazepin-8-yl]-n,n-dimethyl-prop-2-enamide
  • (e)-3-[(6r,6as)-4,6-dimethoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[5,1-c][1,4]benzodiazepin-8-yl]-n,n-dimethylprop-2-enamide
InChIKey XCFSBOSFMAOQAL-MFUPGOHSSA-N
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