1-[(6S)-3-prop-2-enylsulfanyl-6-pyridin-2-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

Systemtic Name: 1-[(6S)-3-prop-2-enylsulfanyl-6-pyridin-2-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one Openeye Name: 1-[(6S)-3-allylsulfanyl-6-(2-pyridyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one CAS Name: 1-[(6S)-3-(prop-2-enylthio)-6-(2-pyridinyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]-1-propanone IUPAC Name: 1-[(6S)-3-prop-2-enylsulfanyl-6-pyridin-2-yl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one Traditional Name: 1-[(6S)-3-(allylthio)-6-(2-pyridyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one Formula: C21H19N5O2S MolecularWeight: 405.47286

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)N1C(OC2=C(C3=CC=CC=C31)N=NC(=N2)SCC=C)C4=CC=CC=N4

Isomeric SMILES

CCC(=O)N1[C@@H](OC2=C(C3=CC=CC=C31)N=NC(=N2)SCC=C)C4=CC=CC=N4

InChI

InChI=1S/C21H19N5O2S/c1-3-13-29-21-23-19-18(24-25-21)14-9-5-6-11-16(14)26(17(27)4-2)20(28-19)15-10-7-8-12-22-15/h3,5-12,20H,1,4,13H2,2H3/t20-/m0/s1