2-[11-(pyridin-3-ylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]ethanoic acid

Systemtic Name: 2-[11-(pyridin-3-ylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]ethanoic acid Openeye Name: 2-[11-(3-pyridylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid CAS Name: 2-[11-(3-pyridinylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid IUPAC Name: 2-[11-(pyridin-3-ylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid Traditional Name: 2-[11-(3-pyridylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid Formula: C22H20N2O3 MolecularWeight: 360.4058

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Descriptors Computed from Structure

Canonical SMILES:

C1C2=CC=CC=C2C(C3=C(O1)C=CC(=C3)CC(=O)O)NCC4=CN=CC=C4

Isomeric SMILES

C1C2=CC=CC=C2C(C3=C(O1)C=CC(=C3)CC(=O)O)NCC4=CN=CC=C4

InChI

InChI=1S/C22H20N2O3/c25-21(26)11-15-7-8-20-19(10-15)22(24-13-16-4-3-9-23-12-16)18-6-2-1-5-17(18)14-27-20/h1-10,12,22,24H,11,13-14H2,(H,25,26)