3-[4-(3-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl heptanoate

Systemtic Name: 3-[4-(3-chloranyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl heptanoate Openeye Name: 3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl heptanoate CAS Name: heptanoic acid 3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-piperazinyl]propyl ester IUPAC Name: 3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl heptanoate Traditional Name: enanthic acid 3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazino]propyl ester Formula: C28H37ClN2O2S MolecularWeight: 501.12358

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(=O)OCCCN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl

Isomeric SMILES

CCCCCCC(=O)OCCCN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl

InChI

InChI=1S/C28H37ClN2O2S/c1-2-3-4-5-11-28(32)33-19-8-14-30-15-17-31(18-16-30)25-20-22-9-6-7-10-26(22)34-27-13-12-23(29)21-24(25)27/h6-7,9-10,12-13,21,25H,2-5,8,11,14-20H2,1H3