phenyl 6-bromanyl-1-chloranyl-5-methyl-11-(phenylmethyl)-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonate

Systemtic Name: phenyl 6-bromanyl-1-chloranyl-5-methyl-11-(phenylmethyl)-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonate Openeye Name: phenyl 11-benzyl-6-bromo-1-chloro-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonate CAS Name: 6-bromo-1-chloro-5-methyl-11-(phenylmethyl)-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonic acid phenyl ester IUPAC Name: phenyl 11-benzyl-6-bromo-1-chloro-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonate Traditional Name: 11-benzyl-6-bromo-1-chloro-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonic acid phenyl ester Formula: C26H20BrClN4O3S MolecularWeight: 583.884

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C=C(C=C2CC(=NC3=C1N=CN=C3Cl)CC4=CC=CC=C4)S(=O)(=O)OC5=CC=CC=C5)Br

Isomeric SMILES

CN1C2=C(C=C(C=C2CC(=NC3=C1N=CN=C3Cl)CC4=CC=CC=C4)S(=O)(=O)OC5=CC=CC=C5)Br

InChI

InChI=1S/C26H20BrClN4O3S/c1-32-24-18(14-21(15-22(24)27)36(33,34)35-20-10-6-3-7-11-20)13-19(12-17-8-4-2-5-9-17)31-23-25(28)29-16-30-26(23)32/h2-11,14-16H,12-13H2,1H3