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

Systemtic Name: 3-(3-butylphenyl)carbonyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylic acid Openeye Name: 3-(3-butylbenzoyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylic acid CAS Name: 3-[(3-butylphenyl)-oxomethyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylic acid IUPAC Name: 3-(3-butylbenzoyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylic acid Traditional Name: 3-(3-butylbenzoyl)-6,7,8,9-tetrahydro-5H-pyrrol[1,2-a]azepine-9-carboxylic acid Formula: C21H25NO3 MolecularWeight: 339.4281

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H25NO3/c1-2-3-7-15-8-6-9-16(14-15)20(23)19-12-11-18-17(21(24)25)10-4-5-13-22(18)19/h6,8-9,11-12,14,17H,2-5,7,10,13H2,1H3,(H,24,25)