ethyl 4-[[4-(7-oxidanylidene-1-phenyl-pyrrolo[1,2-a]azepin-3-yl)piperazin-1-yl]methyl]benzoate

Systemtic Name: ethyl 4-[[4-(7-oxidanylidene-1-phenyl-pyrrolo[1,2-a]azepin-3-yl)piperazin-1-yl]methyl]benzoate Openeye Name: ethyl 4-[[4-(7-oxo-1-phenyl-pyrrolo[1,2-a]azepin-3-yl)piperazin-1-yl]methyl]benzoate CAS Name: 4-[[4-(7-oxo-1-phenyl-3-pyrrolo[1,2-a]azepinyl)-1-piperazinyl]methyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[4-(7-oxo-1-phenylpyrrolo[1,2-a]azepin-3-yl)piperazin-1-yl]methyl]benzoate Traditional Name: 4-[[4-(7-keto-1-phenyl-pyrrol[1,2-a]azepin-3-yl)piperazino]methyl]benzoic acid ethyl ester Formula: C29H29N3O3 MolecularWeight: 467.55886

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)CN2CCN(CC2)C3=CC(=C4N3C=CC(=O)C=C4)C5=CC=CC=C5

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)CN2CCN(CC2)C3=CC(=C4N3C=CC(=O)C=C4)C5=CC=CC=C5

InChI

InChI=1S/C29H29N3O3/c1-2-35-29(34)24-10-8-22(9-11-24)21-30-16-18-31(19-17-30)28-20-26(23-6-4-3-5-7-23)27-13-12-25(33)14-15-32(27)28/h3-15,20H,2,16-19,21H2,1H3