phenyl 4-[4-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)-4-oxidanylidene-butyl]piperazine-1-carboxylate

Systemtic Name: phenyl 4-[4-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)-4-oxidanylidene-butyl]piperazine-1-carboxylate Openeye Name: phenyl 4-[4-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)-4-oxo-butyl]piperazine-1-carboxylate CAS Name: 4-[4-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)-4-oxobutyl]-1-piperazinecarboxylic acid phenyl ester IUPAC Name: phenyl 4-[4-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)-4-oxobutyl]piperazine-1-carboxylate Traditional Name: 4-[4-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)-4-keto-butyl]piperazine-1-carboxylic acid phenyl ester Formula: C29H31N3O3S MolecularWeight: 501.63974

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CCCC(=O)NC2C3=CC=CC=C3CSC4=CC=CC=C24)C(=O)OC5=CC=CC=C5

Isomeric SMILES

C1CN(CCN1CCCC(=O)NC2C3=CC=CC=C3CSC4=CC=CC=C24)C(=O)OC5=CC=CC=C5

InChI

InChI=1S/C29H31N3O3S/c33-27(30-28-24-12-5-4-9-22(24)21-36-26-14-7-6-13-25(26)28)15-8-16-31-17-19-32(20-18-31)29(34)35-23-10-2-1-3-11-23/h1-7,9-14,28H,8,15-21H2,(H,30,33)