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

Systemtic Name: 2-[4-(1,4-oxazepan-4-ium-4-ylmethyl)phenyl]-6-[(3R)-oxolan-3-yl]-1H-pyrimidin-4-one Openeye Name: 2-[4-(1,4-oxazepan-4-ium-4-ylmethyl)phenyl]-6-[(3R)-tetrahydrofuran-3-yl]-1H-pyrimidin-4-one CAS Name: 2-[4-(1,4-oxazepan-4-ium-4-ylmethyl)phenyl]-6-[(3R)-3-oxolanyl]-1H-pyrimidin-4-one IUPAC Name: 2-[4-(1,4-oxazepan-4-ium-4-ylmethyl)phenyl]-6-[(3R)-oxolan-3-yl]-1H-pyrimidin-4-one Traditional Name: 2-[4-(1,4-oxazepan-4-ium-4-ylmethyl)phenyl]-6-[(3R)-tetrahydrofuran-3-yl]-1H-pyrimidin-4-one Formula: C20H26N3O3+ MolecularWeight: 356.43874

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCOC1)CC2=CC=C(C=C2)C3=NC(=O)C=C(N3)C4CCOC4

Isomeric SMILES

C1C[NH+](CCOC1)CC2=CC=C(C=C2)C3=NC(=O)C=C(N3)[C@H]4CCOC4

InChI

InChI=1S/C20H25N3O3/c24-19-12-18(17-6-10-26-14-17)21-20(22-19)16-4-2-15(3-5-16)13-23-7-1-9-25-11-8-23/h2-5,12,17H,1,6-11,13-14H2,(H,21,22,24)/p+1/t17-/m0/s1