6-(2-Chlorophenyl)-N-(4-Methoxyphenyl)-1-Methyl-7,10-Dihydro-4H-Pyrido[4',3':4,5]Thieno[3,2-F][1,2,4]Triazolo[4,3-A][1,4]Diazepine-9(8H)-Carboxamide

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Properties Simple | Detailed

Formula C26H23ClN6O2S
IUPAC Name 9-(2-chlorophenyl)-n-(4-methoxyphenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carboxamide
Molecular Mass 519.018 g·mol−1
Heat of Formation 210.4 ± 16.7 kJ·mol−1
Dipole Moment 6.68 ± 1.08 D
Volume 565.91 Å 3
Surface Area 438.02 Å 2
HOMO Energy -8.47 ± 0.55 eV
LUMO Energy 1.69 ± 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-9(8h)-carboxamide, 7,10-dihydro-6-(2-chlorophenyl)-n-(4-methoxyphenyl)-1-methyl-
  • 6-(o-chlorophenyl)-7,10-dihydro-1-methyl-4h-pyrido(4',3':4,5)thieno(3,2-f)-s-triazolo(4,3-a)(1,4)diazepine-9(8h)-carbox-p-anisidide
  • bn 50727
  • setipafant
CAS Number(s)
  • 132418-35-0
  • 133686-55-2
InChIKey DDJKTQDAEYPACV-UHFFFAOYSA-N
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