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

Systemtic Name: phenyl 11-bromanyl-1-chloranyl-5-methyl-6-(phenylmethyl)-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonate Openeye Name: phenyl 6-benzyl-11-bromo-1-chloro-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonate CAS Name: 11-bromo-1-chloro-5-methyl-6-(phenylmethyl)-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonic acid phenyl ester IUPAC Name: phenyl 6-benzyl-11-bromo-1-chloro-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonate Traditional Name: 6-benzyl-11-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)Br)S(=O)(=O)OC4=CC=CC=C4)CC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C=C(C=C2CC(=NC3=C1N=CN=C3Cl)Br)S(=O)(=O)OC4=CC=CC=C4)CC5=CC=CC=C5

InChI

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