2-[2-(azepan-1-ium-1-ylmethyl)-4-pyrimidin-2-yl-phenoxy]-N-[(3-fluorophenyl)methyl]ethanamide

Systemtic Name: 2-[2-(azepan-1-ium-1-ylmethyl)-4-pyrimidin-2-yl-phenoxy]-N-[(3-fluorophenyl)methyl]ethanamide Openeye Name: 2-[2-(azepan-1-ium-1-ylmethyl)-4-pyrimidin-2-yl-phenoxy]-N-[(3-fluorophenyl)methyl]acetamide CAS Name: 2-[2-(1-azepan-1-iumylmethyl)-4-(2-pyrimidinyl)phenoxy]-N-[(3-fluorophenyl)methyl]acetamide IUPAC Name: 2-[2-(azepan-1-ium-1-ylmethyl)-4-pyrimidin-2-ylphenoxy]-N-[(3-fluorophenyl)methyl]acetamide Traditional Name: 2-[2-(azepan-1-ium-1-ylmethyl)-4-(2-pyrimidyl)phenoxy]-N-(3-fluorobenzyl)acetamide Formula: C26H30FN4O2+ MolecularWeight: 449.540403

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CC2=C(C=CC(=C2)C3=NC=CC=N3)OCC(=O)NCC4=CC(=CC=C4)F

Isomeric SMILES

C1CCC[NH+](CC1)CC2=C(C=CC(=C2)C3=NC=CC=N3)OCC(=O)NCC4=CC(=CC=C4)F

InChI

InChI=1S/C26H29FN4O2/c27-23-8-5-7-20(15-23)17-30-25(32)19-33-24-10-9-21(26-28-11-6-12-29-26)16-22(24)18-31-13-3-1-2-4-14-31/h5-12,15-16H,1-4,13-14,17-19H2,(H,30,32)/p+1