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

Systemtic Name: 4-[[4-(7-oxidanylidene-1-phenyl-pyrrolo[1,2-a]azepin-3-yl)piperazin-1-yl]methyl]benzoic acid Openeye Name: 4-[[4-(7-oxo-1-phenyl-pyrrolo[1,2-a]azepin-3-yl)piperazin-1-yl]methyl]benzoic acid CAS Name: 4-[[4-(7-oxo-1-phenyl-3-pyrrolo[1,2-a]azepinyl)-1-piperazinyl]methyl]benzoic acid IUPAC Name: 4-[[4-(7-oxo-1-phenylpyrrolo[1,2-a]azepin-3-yl)piperazin-1-yl]methyl]benzoic acid Traditional Name: 4-[[4-(7-keto-1-phenyl-pyrrol[1,2-a]azepin-3-yl)piperazino]methyl]benzoic acid Formula: C27H25N3O3 MolecularWeight: 439.5057

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC=C(C=C2)C(=O)O)C3=CC(=C4N3C=CC(=O)C=C4)C5=CC=CC=C5

Isomeric SMILES

C1CN(CCN1CC2=CC=C(C=C2)C(=O)O)C3=CC(=C4N3C=CC(=O)C=C4)C5=CC=CC=C5

InChI

InChI=1S/C27H25N3O3/c31-23-10-11-25-24(21-4-2-1-3-5-21)18-26(30(25)13-12-23)29-16-14-28(15-17-29)19-20-6-8-22(9-7-20)27(32)33/h1-13,18H,14-17,19H2,(H,32,33)