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

Systemtic Name: phenyl 11-bromanyl-1-chloranyl-5-methyl-6-oxidanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonate Openeye Name: phenyl 11-bromo-1-chloro-6-hydroxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonate CAS Name: 11-bromo-1-chloro-6-hydroxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonic acid phenyl ester IUPAC Name: phenyl 11-bromo-1-chloro-6-hydroxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonate Traditional Name: 11-bromo-1-chloro-6-hydroxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonic acid phenyl ester Formula: C19H14BrClN4O4S MolecularWeight: 509.76086

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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)O

Isomeric SMILES

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

InChI

InChI=1S/C19H14BrClN4O4S/c1-25-17-11(8-15(20)24-16-18(21)22-10-23-19(16)25)7-13(9-14(17)26)30(27,28)29-12-5-3-2-4-6-12/h2-7,9-10,26H,8H2,1H3