2,8-dimethyl-6-[3-methyl-4-(phenylmethyl)sulfonyl-piperazin-1-yl]benzo[b][1,4]benzoxazepine

Systemtic Name: 2,8-dimethyl-6-[3-methyl-4-(phenylmethyl)sulfonyl-piperazin-1-yl]benzo[b][1,4]benzoxazepine Openeye Name: 6-(4-benzylsulfonyl-3-methyl-piperazin-1-yl)-2,8-dimethyl-benzo[b][1,4]benzoxazepine CAS Name: 2,8-dimethyl-6-[3-methyl-4-(phenylmethyl)sulfonyl-1-piperazinyl]benzo[b][1,4]benzoxazepine IUPAC Name: 6-(4-benzylsulfonyl-3-methylpiperazin-1-yl)-2,8-dimethylbenzo[b][1,4]benzoxazepine Traditional Name: 6-(4-benzylsulfonyl-3-methyl-piperazino)-2,8-dimethyl-benzo[b][1,4]benzoxazepine Formula: C27H29N3O3S MolecularWeight: 475.60246

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Descriptors Computed from Structure

Canonical SMILES:

CC1CN(CCN1S(=O)(=O)CC2=CC=CC=C2)C3=NC4=C(C=C(C=C4)C)OC5=C3C=C(C=C5)C

Isomeric SMILES

CC1CN(CCN1S(=O)(=O)CC2=CC=CC=C2)C3=NC4=C(C=C(C=C4)C)OC5=C3C=C(C=C5)C

InChI

InChI=1S/C27H29N3O3S/c1-19-10-12-25-23(15-19)27(28-24-11-9-20(2)16-26(24)33-25)29-13-14-30(21(3)17-29)34(31,32)18-22-7-5-4-6-8-22/h4-12,15-16,21H,13-14,17-18H2,1-3H3