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

Systemtic Name: phenyl 1-chloranyl-6-fluoranyl-5-methyl-8-oxidanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate Openeye Name: phenyl 1-chloro-6-fluoro-8-hydroxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate CAS Name: 1-chloro-6-fluoro-8-hydroxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonic acid phenyl ester IUPAC Name: phenyl 1-chloro-6-fluoro-8-hydroxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate Traditional Name: 1-chloro-6-fluoro-8-hydroxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonic acid phenyl ester Formula: C19H14ClFN4O4S MolecularWeight: 448.855263

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H14ClFN4O4S/c1-25-17-11(7-12(26)9-14(17)21)8-15(24-16-18(20)22-10-23-19(16)25)30(27,28)29-13-5-3-2-4-6-13/h2-7,9-10,26H,8H2,1H3