1-[(6S)-6-(6-chloranyl-1,3-benzodioxol-5-yl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

Systemtic Name: 1-[(6S)-6-(6-chloranyl-1,3-benzodioxol-5-yl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one Openeye Name: 1-[(6S)-6-(6-chloro-1,3-benzodioxol-5-yl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one CAS Name: 1-[(6S)-6-(6-chloro-1,3-benzodioxol-5-yl)-3-(propylthio)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]-1-propanone IUPAC Name: 1-[(6S)-6-(6-chloro-1,3-benzodioxol-5-yl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one Traditional Name: 1-[(6S)-6-(6-chloro-1,3-benzodioxol-5-yl)-3-(propylthio)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one Formula: C23H21ClN4O4S MolecularWeight: 484.95524

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Descriptors Computed from Structure

Canonical SMILES:

CCCSC1=NC2=C(C3=CC=CC=C3N(C(O2)C4=CC5=C(C=C4Cl)OCO5)C(=O)CC)N=N1

Isomeric SMILES

CCCSC1=NC2=C(C3=CC=CC=C3N([C@@H](O2)C4=CC5=C(C=C4Cl)OCO5)C(=O)CC)N=N1

InChI

InChI=1S/C23H21ClN4O4S/c1-3-9-33-23-25-21-20(26-27-23)13-7-5-6-8-16(13)28(19(29)4-2)22(32-21)14-10-17-18(11-15(14)24)31-12-30-17/h5-8,10-11,22H,3-4,9,12H2,1-2H3/t22-/m0/s1