3-(3-butylphenyl)carbonyl-2-methyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylic acid

Systemtic Name: 3-(3-butylphenyl)carbonyl-2-methyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylic acid Openeye Name: 3-(3-butylbenzoyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylic acid CAS Name: 3-[(3-butylphenyl)-oxomethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylic acid IUPAC Name: 3-(3-butylbenzoyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylic acid Traditional Name: 3-(3-butylbenzoyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrrol[1,2-a]azepine-9-carboxylic acid Formula: C22H27NO3 MolecularWeight: 353.45468

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=CC(=C1)C(=O)C2=C(C=C3N2CCCCC3C(=O)O)C

Isomeric SMILES

CCCCC1=CC=CC(=C1)C(=O)C2=C(C=C3N2CCCCC3C(=O)O)C

InChI

InChI=1S/C22H27NO3/c1-3-4-8-16-9-7-10-17(14-16)21(24)20-15(2)13-19-18(22(25)26)11-5-6-12-23(19)20/h7,9-10,13-14,18H,3-6,8,11-12H2,1-2H3,(H,25,26)