1-[5-(3-Azabicyclo[3.2.2]Non-3-Yl)-1-Methyl-2-Oxo-2,3-Dihydro-1H-1,4-Benzodiazepin-3-Yl]-3-(3-Methylphenyl)Urea

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Properties Simple | Detailed

Formula C26H31N5O2
IUPAC Name 1-[(3r)-5-(3-azabicyclo[3.2.2]nonan-3-yl)-1-methyl-2-oxo-3h-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
Molecular Mass 445.557 g·mol−1
Heat of Formation -106.4 ± 16.7 kJ·mol−1
Dipole Moment 5.42 ± 1.08 D
Volume 537.13 Å 3
Surface Area 440.02 Å 2
HOMO Energy -8.48 ± 0.55 eV
LUMO Energy -0.83 ± eV
Point Group Symmetry C1
Synonyms
  • 1-[(3r)-5-(3-azabicyclo[3.2.2]nonan-3-yl)-2-keto-1-methyl-3h-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
  • l 740,093
  • l 740093
  • l-740,093
  • l-740093
  • n-(5-(3-azabicyclo(3.2.2)nonan-3-yl)-2,3-dihydro-1-methyl-2-oxo-1h-1,4-benzodiazepin-3-yl)-n'-(3-methylphenyl)urea
  • pdsp1_000900
  • pdsp2_000886
  • urea, n-(5-(3-azabicyclo(3.2.2)non-3-yl)-2,3-dihydro-1-methyl-2-oxo-1h-1,4-benzodiazepin-3-yl)-n'-(3-methylphenyl)-, (r)-
CAS Number(s)
  • 154967-59-6
InChIKey QYERABWMFRRINX-YYDVJCTNSA-N
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