methyl 3-oxidanyl-7-phenylmethoxy-4-[3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydro-1,5-benzoxathiepine-4-carboxylate dihydrochloride

Systemtic Name: methyl 3-oxidanyl-7-phenylmethoxy-4-[3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydro-1,5-benzoxathiepine-4-carboxylate dihydrochloride Openeye Name: methyl 7-benzyloxy-3-hydroxy-4-[3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydro-1,5-benzoxathiepine-4-carboxylate dihydrochloride CAS Name: 3-hydroxy-7-phenylmethoxy-4-[3-(4-phenyl-1-piperazinyl)propyl]-2,3-dihydro-1,5-benzoxathiepin-4-carboxylic acid methyl ester dihydrochloride IUPAC Name: methyl 3-hydroxy-7-phenylmethoxy-4-[3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydro-1,5-benzoxathiepine-4-carboxylate dihydrochloride Traditional Name: 7-benzoxy-3-hydroxy-4-[3-(4-phenylpiperazino)propyl]-2,3-dihydro-1,5-benzoxathiepin-4-carboxylic acid methyl ester dihydrochloride Formula: C31H38Cl2N2O5S MolecularWeight: 621.61482

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1(C(COC2=C(S1)C=C(C=C2)OCC3=CC=CC=C3)O)CCCN4CCN(CC4)C5=CC=CC=C5.Cl.Cl

Isomeric SMILES

COC(=O)C1(C(COC2=C(S1)C=C(C=C2)OCC3=CC=CC=C3)O)CCCN4CCN(CC4)C5=CC=CC=C5.Cl.Cl

InChI

InChI=1S/C31H36N2O5S.2ClH/c1-36-30(35)31(15-8-16-32-17-19-33(20-18-32)25-11-6-3-7-12-25)29(34)23-38-27-14-13-26(21-28(27)39-31)37-22-24-9-4-2-5-10-24;;/h2-7,9-14,21,29,34H,8,15-20,22-23H2,1H3;2*1H