3-[3-(1-benzofuran-2-yl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid

Systemtic Name: 3-[3-(1-benzofuran-2-yl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid Openeye Name: 3-[3-(benzofuran-2-yl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid CAS Name: 3-[3-(2-benzofuranyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid IUPAC Name: 3-[3-(1-benzofuran-2-yl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid Traditional Name: 3-[3-(benzofuran-2-yl)-4,5,6,7-tetrahydro-2H-pyrazol[3,4-b]azepin-1-yl]benzoic acid Formula: C22H19N3O3 MolecularWeight: 373.40456

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN=C2C(=C(NN2C3=CC=CC(=C3)C(=O)O)C4=CC5=CC=CC=C5O4)C1

Isomeric SMILES

C1CCN=C2C(=C(NN2C3=CC=CC(=C3)C(=O)O)C4=CC5=CC=CC=C5O4)C1

InChI

InChI=1S/C22H19N3O3/c26-22(27)15-7-5-8-16(12-15)25-21-17(9-3-4-11-23-21)20(24-25)19-13-14-6-1-2-10-18(14)28-19/h1-2,5-8,10,12-13,24H,3-4,9,11H2,(H,26,27)