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

Systemtic Name: 1-[6-(2-phenylmethoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one Openeye Name: 1-[3-allylsulfanyl-6-(2-benzyloxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one CAS Name: 1-[6-(2-phenylmethoxyphenyl)-3-(prop-2-enylthio)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]-1-propanone IUPAC Name: 1-[6-(2-phenylmethoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one Traditional Name: 1-[3-(allylthio)-6-(2-benzoxyphenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one Formula: C29H26N4O3S MolecularWeight: 510.60674

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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=C4OCC5=CC=CC=C5

Isomeric SMILES

CCC(=O)N1C(OC2=C(C3=CC=CC=C31)N=NC(=N2)SCC=C)C4=CC=CC=C4OCC5=CC=CC=C5

InChI

InChI=1S/C29H26N4O3S/c1-3-18-37-29-30-27-26(31-32-29)21-14-8-10-16-23(21)33(25(34)4-2)28(36-27)22-15-9-11-17-24(22)35-19-20-12-6-5-7-13-20/h3,5-17,28H,1,4,18-19H2,2H3