1-[6-(2-bromanyl-5-ethoxy-phenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

Systemtic Name: 1-[6-(2-bromanyl-5-ethoxy-phenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone Openeye Name: 1-[6-(2-bromo-5-ethoxy-phenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone CAS Name: 1-[6-(2-bromo-5-ethoxyphenyl)-3-(butylthio)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone IUPAC Name: 1-[6-(2-bromo-5-ethoxyphenyl)-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone Traditional Name: 1-[6-(2-bromo-5-ethoxy-phenyl)-3-(butylthio)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone Formula: C24H25BrN4O3S MolecularWeight: 529.4493

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Descriptors Computed from Structure

Canonical SMILES:

CCCCSC1=NC2=C(C3=CC=CC=C3N(C(O2)C4=C(C=CC(=C4)OCC)Br)C(=O)C)N=N1

Isomeric SMILES

CCCCSC1=NC2=C(C3=CC=CC=C3N(C(O2)C4=C(C=CC(=C4)OCC)Br)C(=O)C)N=N1

InChI

InChI=1S/C24H25BrN4O3S/c1-4-6-13-33-24-26-22-21(27-28-24)17-9-7-8-10-20(17)29(15(3)30)23(32-22)18-14-16(31-5-2)11-12-19(18)25/h7-12,14,23H,4-6,13H2,1-3H3