2-[4-(1,4-oxazepan-4-ium-4-ylmethyl)phenyl]-6-pyridin-3-yl-1H-pyrimidin-4-one

Systemtic Name: 2-[4-(1,4-oxazepan-4-ium-4-ylmethyl)phenyl]-6-pyridin-3-yl-1H-pyrimidin-4-one Openeye Name: 2-[4-(1,4-oxazepan-4-ium-4-ylmethyl)phenyl]-6-(3-pyridyl)-1H-pyrimidin-4-one CAS Name: 2-[4-(1,4-oxazepan-4-ium-4-ylmethyl)phenyl]-6-(3-pyridinyl)-1H-pyrimidin-4-one IUPAC Name: 2-[4-(1,4-oxazepan-4-ium-4-ylmethyl)phenyl]-6-pyridin-3-yl-1H-pyrimidin-4-one Traditional Name: 2-[4-(1,4-oxazepan-4-ium-4-ylmethyl)phenyl]-6-(3-pyridyl)-1H-pyrimidin-4-one Formula: C21H23N4O2+ MolecularWeight: 363.43292

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCOC1)CC2=CC=C(C=C2)C3=NC(=O)C=C(N3)C4=CN=CC=C4

Isomeric SMILES

C1C[NH+](CCOC1)CC2=CC=C(C=C2)C3=NC(=O)C=C(N3)C4=CN=CC=C4

InChI

InChI=1S/C21H22N4O2/c26-20-13-19(18-3-1-8-22-14-18)23-21(24-20)17-6-4-16(5-7-17)15-25-9-2-11-27-12-10-25/h1,3-8,13-14H,2,9-12,15H2,(H,23,24,26)/p+1