11-[2-(4-phenylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid

Systemtic Name: 11-[2-(4-phenylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid Openeye Name: 11-[2-(4-phenyl-1-piperidyl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid CAS Name: 11-[2-(4-phenyl-1-piperidinyl)ethylthio]-6,11-dihydrobenzo[c][1]benzoxepin-2-carboxylic acid IUPAC Name: 11-[2-(4-phenylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid Traditional Name: 11-[2-(4-phenylpiperidino)ethylthio]-6,11-dihydrobenzo[c][1]benzoxepin-2-carboxylic acid Formula: C28H29NO3S MolecularWeight: 459.59976

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C2=CC=CC=C2)CCSC3C4=CC=CC=C4COC5=C3C=C(C=C5)C(=O)O

Isomeric SMILES

C1CN(CCC1C2=CC=CC=C2)CCSC3C4=CC=CC=C4COC5=C3C=C(C=C5)C(=O)O

InChI

InChI=1S/C28H29NO3S/c30-28(31)22-10-11-26-25(18-22)27(24-9-5-4-8-23(24)19-32-26)33-17-16-29-14-12-21(13-15-29)20-6-2-1-3-7-20/h1-11,18,21,27H,12-17,19H2,(H,30,31)