1-chloranyl-6-ethoxy-11-fluoranyl-5-methyl-8-(phenylsulfonyl)-10H-pyrimido[4,5-b][1,4]benzodiazocine

Systemtic Name: 1-chloranyl-6-ethoxy-11-fluoranyl-5-methyl-8-(phenylsulfonyl)-10H-pyrimido[4,5-b][1,4]benzodiazocine Openeye Name: 8-(benzenesulfonyl)-1-chloro-6-ethoxy-11-fluoro-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine CAS Name: 8-(benzenesulfonyl)-1-chloro-6-ethoxy-11-fluoro-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine IUPAC Name: 8-(benzenesulfonyl)-1-chloro-6-ethoxy-11-fluoro-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine Traditional Name: 8-besyl-1-chloro-6-ethoxy-11-fluoro-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine Formula: C21H18ClFN4O3S MolecularWeight: 460.909023

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C2C(=CC(=C1)S(=O)(=O)C3=CC=CC=C3)CC(=NC4=C(N2C)N=CN=C4Cl)F

Isomeric SMILES

CCOC1=C2C(=CC(=C1)S(=O)(=O)C3=CC=CC=C3)CC(=NC4=C(N2C)N=CN=C4Cl)F

InChI

InChI=1S/C21H18ClFN4O3S/c1-3-30-16-11-15(31(28,29)14-7-5-4-6-8-14)9-13-10-17(23)26-18-20(22)24-12-25-21(18)27(2)19(13)16/h4-9,11-12H,3,10H2,1-2H3