methyl 6-[5-[[methyl(prop-2-ynyl)amino]methyl]benzo[b][1]benzoxepin-2-yl]hex-5-ynoate

Systemtic Name: methyl 6-[5-[[methyl(prop-2-ynyl)amino]methyl]benzo[b][1]benzoxepin-2-yl]hex-5-ynoate Openeye Name: methyl 6-[5-[[methyl(prop-2-ynyl)amino]methyl]benzo[b][1]benzoxepin-2-yl]hex-5-ynoate CAS Name: 6-[5-[[methyl(prop-2-ynyl)amino]methyl]-2-benzo[b][1]benzoxepinyl]-5-hexynoic acid methyl ester IUPAC Name: methyl 6-[5-[[methyl(prop-2-ynyl)amino]methyl]benzo[b][1]benzoxepin-2-yl]hex-5-ynoate Traditional Name: 6-[5-[[methyl(propargyl)amino]methyl]benzo[b][1]benzoxepin-2-yl]hex-5-ynoic acid methyl ester Formula: C26H25NO3 MolecularWeight: 399.4816

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Descriptors Computed from Structure

Canonical SMILES:

CN(CC#C)CC1=CC2=CC=CC=C2OC3=C1C=CC(=C3)C#CCCCC(=O)OC

Isomeric SMILES

CN(CC#C)CC1=CC2=CC=CC=C2OC3=C1C=CC(=C3)C#CCCCC(=O)OC

InChI

InChI=1S/C26H25NO3/c1-4-16-27(2)19-22-18-21-11-8-9-12-24(21)30-25-17-20(14-15-23(22)25)10-6-5-7-13-26(28)29-3/h1,8-9,11-12,14-15,17-18H,5,7,13,16,19H2,2-3H3