methyl 4-[(6S)-10-bromanyl-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate

Systemtic Name: methyl 4-[(6S)-10-bromanyl-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate Openeye Name: methyl 4-[(6S)-10-bromo-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate CAS Name: 4-[(6S)-10-bromo-3-(propylthio)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid methyl ester IUPAC Name: methyl 4-[(6S)-10-bromo-3-propylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate Traditional Name: 4-[(6S)-10-bromo-3-(propylthio)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid methyl ester Formula: C21H19BrN4O3S MolecularWeight: 487.36956

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Descriptors Computed from Structure

Canonical SMILES:

CCCSC1=NC2=C(C3=C(C=CC(=C3)Br)NC(O2)C4=CC=C(C=C4)C(=O)OC)N=N1

Isomeric SMILES

CCCSC1=NC2=C(C3=C(C=CC(=C3)Br)N[C@@H](O2)C4=CC=C(C=C4)C(=O)OC)N=N1

InChI

InChI=1S/C21H19BrN4O3S/c1-3-10-30-21-24-19-17(25-26-21)15-11-14(22)8-9-16(15)23-18(29-19)12-4-6-13(7-5-12)20(27)28-2/h4-9,11,18,23H,3,10H2,1-2H3/t18-/m0/s1