[(4S)-6-(2-Chlorophenyl)-1,4-Dimethyl-7,10-Dihydro-4H-Pyrido[4',3':4,5]Thieno[3,2-F][1,2,4]Triazolo[4,3-A][1,4]Diazepin-9(8H)-Yl](Cyclopropyl)Methanone

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Properties Simple | Detailed

Formula C23H22ClN5OS
IUPAC Name [(7s)-9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaen-14-yl]-cyclopropyl-methanone
Molecular Mass 451.972 g·mol−1
Heat of Formation 317.5 ± 16.7 kJ·mol−1
Dipole Moment 6.34 ± 1.08 D
Volume 508.69 Å 3
Surface Area 380.6 Å 2
HOMO Energy -9.34 ± 0.55 eV
LUMO Energy -1.32 ± eV
Point Group Symmetry C1
Synonyms
  • 4h-pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 7,8,9,10-tetrahydro-6-(2-chlorophenyl)-9-(cyclopropylcarbonyl)-1,4-dimethyl-, (s)-
  • 4h-pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolol(4,3-a)(1,4)diazepine, 6-(2-chlorophenyl)-9-(cyclopropylcarbonyl)-7,8,9,10-tetrahydro-1,4-dimethyl-, (s)-
  • e 6123
  • e-6123
CAS Number(s)
  • 131614-02-3
InChIKey JEQVYSUCZLYBRQ-LBPRGKRZSA-N
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