1-[(3R)-1-(Adamantan-1-Ylmethyl)-2,4-Dioxo-5-Phenyl-2,3,4,5-Tetrahydro-1H-1,5-Benzodiazepin-3-Yl]-3-Phenylurea

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Properties Simple | Detailed

Formula C33H34N4O3
IUPAC Name (e)-[1-[2-[(4,5-dimethylenecycloocta-2,6-diyn-1-yl)methylamino]phenyl]-2,4-dioxo-3-quinolylidene]-(hexa-1,3,5-triynylcarbamoyl)ammonium
Molecular Mass 534.648 g·mol−1
Heat of Formation 4814.2 ± 16.7 kJ·mol−1
Dipole Moment 10.73 ± 1.08 D
Volume 514.2 Å 3
Surface Area 414.05 Å 2
HOMO Energy -8.37 ± 0.55 eV
LUMO Energy -2.92 ± eV
Point Group Symmetry C1
Synonyms
  • 1-[(3s)-1-(1-adamantylmethyl)-2,4-diketo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenyl-urea
  • 1-[(3s)-1-(1-adamantylmethyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-phenyl-urea
InChIKey RZERRLOTRSJIAW-GDUMJXHWSA-N
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