ethyl 4-(3-chloranyl-8-fluoranyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine-1-carboxylate

Systemtic Name: ethyl 4-(3-chloranyl-8-fluoranyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine-1-carboxylate Openeye Name: ethyl 4-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine-1-carboxylate CAS Name: 4-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-1-piperazinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine-1-carboxylate Traditional Name: 4-(3-chloro-8-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine-1-carboxylic acid ethyl ester Formula: C21H22ClFN2O2S MolecularWeight: 420.927983

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCN(CC1)C2CC3=C(C=CC(=C3)Cl)SC4=C2C=C(C=C4)F

Isomeric SMILES

CCOC(=O)N1CCN(CC1)C2CC3=C(C=CC(=C3)Cl)SC4=C2C=C(C=C4)F

InChI

InChI=1S/C21H22ClFN2O2S/c1-2-27-21(26)25-9-7-24(8-10-25)18-12-14-11-15(22)3-5-19(14)28-20-6-4-16(23)13-17(18)20/h3-6,11,13,18H,2,7-10,12H2,1H3