3-{(1S)-1-[(6-Chloro-3,3-Dimethyl-3,4-Dihydro-1-Isoquinolinyl)Amino]-2-Phenylethyl}-1,2,4-Oxadiazol-5(2H)-One

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Properties Simple | Detailed

Formula C21H21ClN4O2
IUPAC Name 3-[(1s)-1-[(6-chloro-3,3-dimethyl-4h-isoquinolin-1-yl)amino]-2-phenyl-ethyl]-1-oxa-2-azonia-4-azanidacyclopent-2-en-5-one
Molecular Mass 396.870 g·mol−1
Heat of Formation 43.2 ± 16.7 kJ·mol−1
Dipole Moment 5.91 ± 1.08 D
Volume 466.86 Å 3
Surface Area 389.93 Å 2
HOMO Energy -9.73 ± 0.55 eV
LUMO Energy 1.94 ± eV
Point Group Symmetry C1
InChIKey XREOSEVJCQGCHE-KRWDZBQOSA-N
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Elements H C N O Cl