phenyl 11-bromanyl-1-chloranyl-6-(2-hydroxyphenyl)-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonate

Systemtic Name: phenyl 11-bromanyl-1-chloranyl-6-(2-hydroxyphenyl)-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonate Openeye Name: phenyl 11-bromo-1-chloro-6-(2-hydroxyphenyl)-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonate CAS Name: 11-bromo-1-chloro-6-(2-hydroxyphenyl)-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonic acid phenyl ester IUPAC Name: phenyl 11-bromo-1-chloro-6-(2-hydroxyphenyl)-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonate Traditional Name: 11-bromo-1-chloro-6-(2-hydroxyphenyl)-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonic acid phenyl ester Formula: C25H18BrClN4O4S MolecularWeight: 585.85682

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(CC(=NC3=C1N=CN=C3Cl)Br)C=C(C=C2C4=CC=CC=C4O)S(=O)(=O)OC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(CC(=NC3=C1N=CN=C3Cl)Br)C=C(C=C2C4=CC=CC=C4O)S(=O)(=O)OC5=CC=CC=C5

InChI

InChI=1S/C25H18BrClN4O4S/c1-31-23-15(12-21(26)30-22-24(27)28-14-29-25(22)31)11-17(13-19(23)18-9-5-6-10-20(18)32)36(33,34)35-16-7-3-2-4-8-16/h2-11,13-14,32H,12H2,1H3