(6S)-3-heptylsulfanyl-6-pyridin-4-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

Systemtic Name: (6S)-3-heptylsulfanyl-6-pyridin-4-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine Openeye Name: (6S)-3-heptylsulfanyl-6-(4-pyridyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine CAS Name: (6S)-3-(heptylthio)-6-pyridin-4-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine IUPAC Name: (6S)-3-heptylsulfanyl-6-pyridin-4-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine Traditional Name: (6S)-3-(heptylthio)-6-(4-pyridyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine Formula: C22H25N5OS MolecularWeight: 407.5318

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCSC1=NC2=C(C3=CC=CC=C3NC(O2)C4=CC=NC=C4)N=N1

Isomeric SMILES

CCCCCCCSC1=NC2=C(C3=CC=CC=C3N[C@@H](O2)C4=CC=NC=C4)N=N1

InChI

InChI=1S/C22H25N5OS/c1-2-3-4-5-8-15-29-22-25-21-19(26-27-22)17-9-6-7-10-18(17)24-20(28-21)16-11-13-23-14-12-16/h6-7,9-14,20,24H,2-5,8,15H2,1H3/t20-/m0/s1