Lixivaptan

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Properties Simple | Detailed

Formula C27H21ClFN3O2
IUPAC Name n-[3-chloro-4-(7,11-dihydro-6h-pyrrolo[2,1-c][1,4]benzodiazepin-10-ium-7-ide-5-carbonyl)phenyl]-5-fluoro-2-methyl-benzene-4-ide-1-carboxamide
Molecular Mass 473.926 g·mol−1
Heat of Formation 624.5 ± 16.7 kJ·mol−1
Dipole Moment 4.50 ± 1.08 D
Volume 523.92 Å 3
Surface Area 424.38 Å 2
HOMO Energy -8.87 ± 0.55 eV
LUMO Energy -1.67 ± eV
Point Group Symmetry C1
Synonyms
  • benzamide, n-(3-chloro-4-(5h-pyrrolo(2,1-c)(1,4)benzodiazepin-10(11h)-ylcarbonyl)phenyl)-5-fluoro-2-methyl-;
  • d04752
  • lixivaptan (usan)
  • n-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-oxomethyl)phenyl]-5-fluoro-2-methylbenzamide
  • n-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-ylcarbonyl)phenyl]-5-fluoro-2-methyl-benzamide
  • n-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-5-fluoro-2-methyl-benzamide
  • vpa-985
  • vpa985
CAS Number(s)
  • 168079-32-1
InChIKey PPHTXRNHTVLQED-UHFFFAOYSA-N
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