(3R,11As)-3,8-Dihydroxy-7-Methoxy-1,2,3,11A-Tetrahydro-5H-Pyrrolo[2,1-C][1,4]Benzodiazepin-5-One

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Properties Simple | Detailed

Formula C13H14N2O4
IUPAC Name (6as,9r)-3,9-dihydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
Molecular Mass 262.261 g·mol−1
Heat of Formation -510.8 ± 16.7 kJ·mol−1
Dipole Moment 3.31 ± 1.08 D
Volume 291.84 Å 3
Surface Area 265.52 Å 2
HOMO Energy -8.97 ± 0.55 eV
LUMO Energy -1.05 ± eV
Point Group Symmetry C1
Synonyms
  • (6as,9r)-3,9-dihydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
  • 5h-pyrrolo(2,1-c)(1,4)benzodiazepin-5-one, 1,2,3,11a-tetrahydro-3,8-dihydroxy-7-methoxy-, (3r-cis)-
CAS Number(s)
  • 59593-15-6
InChIKey FXMOIYLVKOALHC-JVXZTZIISA-N
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