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

Systemtic Name: phenyl 11-bromanyl-1-chloranyl-8-(2-hydroxyphenyl)-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Openeye Name: phenyl 11-bromo-1-chloro-8-(2-hydroxyphenyl)-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate CAS Name: 11-bromo-1-chloro-8-(2-hydroxyphenyl)-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester IUPAC Name: phenyl 11-bromo-1-chloro-8-(2-hydroxyphenyl)-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Traditional Name: 11-bromo-1-chloro-8-(2-hydroxyphenyl)-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-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=C2S(=O)(=O)OC4=CC=CC=C4)C5=CC=CC=C5O

Isomeric SMILES

CN1C2=C(CC(=NC3=C1N=CN=C3Cl)Br)C=C(C=C2S(=O)(=O)OC4=CC=CC=C4)C5=CC=CC=C5O

InChI

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