2-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;5-ethyl-2-(2-imidazol-1-yl-3-pyridinyl)-3,1-benzoxazin-4-one;2-(3-imidazol-1-yl-2-pyridinyl)-5-methoxy-3,1-benzoxazin-4-one;2-(3-imidazol-1-yl-2-pyridinyl)-5-methyl-3,1-benzoxazin-4-one;2-(2-imidazol-1-yl-3-pyridinyl)-5-(trifluoromethyl)-3,1-benzoxazin-4-one;5-methoxy-2-[2-(3-methylimidazol-3-ium-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one

C105H81F3N23O15+ — CID 161460265

About 2-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;5-ethyl-2-(2-imidazol-1-yl-3-pyridinyl)-3,1-benzoxazin-4-one;2-(3-imidazol-1-yl-2-pyridinyl)-5-methoxy-3,1-benzoxazin-4-one;2-(3-imidazol-1-yl-2-pyridinyl)-5-methyl-3,1-benzoxazin-4-one;2-(2-imidazol-1-yl-3-pyridinyl)-5-(trifluoromethyl)-3,1-benzoxazin-4-one;5-methoxy-2-[2-(3-methylimidazol-3-ium-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one

2-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;5-ethyl-2-(2-imidazol-1-yl-3-pyridinyl)-3,1-benzoxazin-4-one;2-(3-imidazol-1-yl-2-pyridinyl)-5-methoxy-3,1-benzoxazin-4-one;2-(3-imidazol-1-yl-2-pyridinyl)-5-methyl-3,1-benzoxazin-4-one;2-(2-imidazol-1-yl-3-pyridinyl)-5-(trifluoromethyl)-3,1-benzoxazin-4-one;5-methoxy-2-[2-(3-methylimidazol-3-ium-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one (PubChem CID 161460265) has the molecular formula C105H81F3N23O15+ and a molecular weight of 1961.94 g/mol. Its IUPAC name is 2-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;5-ethyl-2-(2-imidazol-1-yl-3-pyridinyl)-3,1-benzoxazin-4-one;2-(3-imidazol-1-yl-2-pyridinyl)-5-methoxy-3,1-benzoxazin-4-one;2-(3-imidazol-1-yl-2-pyridinyl)-5-methyl-3,1-benzoxazin-4-one;2-(2-imidazol-1-yl-3-pyridinyl)-5-(trifluoromethyl)-3,1-benzoxazin-4-one;5-methoxy-2-[2-(3-methylimidazol-3-ium-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one.

Molecular Properties

• Compound Name: 2-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;5-ethyl-2-(2-imidazol-1-yl-3-pyridinyl)-3,1-benzoxazin-4-one;2-(3-imidazol-1-yl-2-pyridinyl)-5-methoxy-3,1-benzoxazin-4-one;2-(3-imidazol-1-yl-2-pyridinyl)-5-methyl-3,1-benzoxazin-4-one;2-(2-imidazol-1-yl-3-pyridinyl)-5-(trifluoromethyl)-3,1-benzoxazin-4-one;5-methoxy-2-[2-(3-methylimidazol-3-ium-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one
• PubChem CID: 161460265
• Molecular Formula: C105H81F3N23O15+
• Molecular Weight: 1961.94 g/mol
• Exact Mass: 1960.62
• IUPAC Name: 2-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;5-ethyl-2-(2-imidazol-1-yl-3-pyridinyl)-3,1-benzoxazin-4-one;2-(3-imidazol-1-yl-2-pyridinyl)-5-methoxy-3,1-benzoxazin-4-one;2-(3-imidazol-1-yl-2-pyridinyl)-5-methyl-3,1-benzoxazin-4-one;2-(2-imidazol-1-yl-3-pyridinyl)-5-(trifluoromethyl)-3,1-benzoxazin-4-one;5-methoxy-2-[2-(3-methylimidazol-3-ium-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one
• SMILES: CCc1cccc2nc(-c3cccnc3-n3ccnc3)oc(=O)c12.COc1cccc2nc(-c3cccnc3-n3cc[n+](C)c3)oc(=O)c12.COc1cccc2nc(-c3ncccc3-n3ccnc3)oc(=O)c12.Cc1cccc2nc(-c3cccnc3OCCN(C)C)oc(=O)c12.Cc1cccc2nc(-c3ncccc3-n3ccnc3)oc(=O)c12.O=c1oc(-c2cccnc2-n2ccnc2)nc2cccc(C(F)(F)F)c12
• InChI: InChI=1S/C18H15N4O3.C18H14N4O2.C18H19N3O3.C17H9F3N4O2.C17H12N4O3.C17H12N4O2/c1-21-9-10-22(11-21)16-12(5-4-8-19-16)17-20-13-6-3-7-14(24-2)15(13)18(23)25-17;1-2-12-5-3-7-14-15(12)18(23)24-17(21-14)13-6-4-8-20-16(13)22-10-9-19-11-22;1-12-6-4-8-14-15(12)18(22)24-17(20-14)13-7-5-9-19-16(13)23-11-10-21(2)3;18-17(19,20)11-4-1-5-12-13(11)16(25)26-15(23-12)10-3-2-6-22-14(10)24-8-7-21-9-24;1-23-13-6-2-4-11-14(13)17(22)24-16(20-11)15-12(5-3-7-19-15)21-9-8-18-10-21;1-11-4-2-5-12-14(11)17(22)23-16(20-12)15-13(6-3-7-19-15)21-9-8-18-10-21/h3-11H,1-2H3;3-11H,2H2,1H3;4-9H,10-11H2,1-3H3;1-9H;2-10H,1H3;2-10H,1H3/q+1
• InChIKey: WBRXNAVPVSKXER-UHFFFAOYSA-N
• XLogP: 16.01
• TPSA: 446.96 Ų
• H-Bond Acceptors: 37
• Rotatable Bonds: 18
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1961.94
LogP ≤ 5	16.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;5-ethyl-2-(2-imidazol-1-yl-3-pyridinyl)-3,1-benzoxazin-4-one;2-(3-imidazol-1-yl-2-pyridinyl)-5-methoxy-3,1-benzoxazin-4-one;2-(3-imidazol-1-yl-2-pyridinyl)-5-methyl-3,1-benzoxazin-4-one;2-(2-imidazol-1-yl-3-pyridinyl)-5-(trifluoromethyl)-3,1-benzoxazin-4-one;5-methoxy-2-[2-(3-methylimidazol-3-ium-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one?

The IUPAC name of 2-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;5-ethyl-2-(2-imidazol-1-yl-3-pyridinyl)-3,1-benzoxazin-4-one;2-(3-imidazol-1-yl-2-pyridinyl)-5-methoxy-3,1-benzoxazin-4-one;2-(3-imidazol-1-yl-2-pyridinyl)-5-methyl-3,1-benzoxazin-4-one;2-(2-imidazol-1-yl-3-pyridinyl)-5-(trifluoromethyl)-3,1-benzoxazin-4-one;5-methoxy-2-[2-(3-methylimidazol-3-ium-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one (CID 161460265) is 2-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;5-ethyl-2-(2-imidazol-1-yl-3-pyridinyl)-3,1-benzoxazin-4-one;2-(3-imidazol-1-yl-2-pyridinyl)-5-methoxy-3,1-benzoxazin-4-one;2-(3-imidazol-1-yl-2-pyridinyl)-5-methyl-3,1-benzoxazin-4-one;2-(2-imidazol-1-yl-3-pyridinyl)-5-(trifluoromethyl)-3,1-benzoxazin-4-one;5-methoxy-2-[2-(3-methylimidazol-3-ium-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one.

What is the SMILES notation for 2-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;5-ethyl-2-(2-imidazol-1-yl-3-pyridinyl)-3,1-benzoxazin-4-one;2-(3-imidazol-1-yl-2-pyridinyl)-5-methoxy-3,1-benzoxazin-4-one;2-(3-imidazol-1-yl-2-pyridinyl)-5-methyl-3,1-benzoxazin-4-one;2-(2-imidazol-1-yl-3-pyridinyl)-5-(trifluoromethyl)-3,1-benzoxazin-4-one;5-methoxy-2-[2-(3-methylimidazol-3-ium-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one?

The canonical SMILES for 2-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;5-ethyl-2-(2-imidazol-1-yl-3-pyridinyl)-3,1-benzoxazin-4-one;2-(3-imidazol-1-yl-2-pyridinyl)-5-methoxy-3,1-benzoxazin-4-one;2-(3-imidazol-1-yl-2-pyridinyl)-5-methyl-3,1-benzoxazin-4-one;2-(2-imidazol-1-yl-3-pyridinyl)-5-(trifluoromethyl)-3,1-benzoxazin-4-one;5-methoxy-2-[2-(3-methylimidazol-3-ium-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one is CCc1cccc2nc(-c3cccnc3-n3ccnc3)oc(=O)c12.COc1cccc2nc(-c3cccnc3-n3cc[n+](C)c3)oc(=O)c12.COc1cccc2nc(-c3ncccc3-n3ccnc3)oc(=O)c12.Cc1cccc2nc(-c3cccnc3OCCN(C)C)oc(=O)c12.Cc1cccc2nc(-c3ncccc3-n3ccnc3)oc(=O)c12.O=c1oc(-c2cccnc2-n2ccnc2)nc2cccc(C(F)(F)F)c12.

What is the InChIKey of 2-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;5-ethyl-2-(2-imidazol-1-yl-3-pyridinyl)-3,1-benzoxazin-4-one;2-(3-imidazol-1-yl-2-pyridinyl)-5-methoxy-3,1-benzoxazin-4-one;2-(3-imidazol-1-yl-2-pyridinyl)-5-methyl-3,1-benzoxazin-4-one;2-(2-imidazol-1-yl-3-pyridinyl)-5-(trifluoromethyl)-3,1-benzoxazin-4-one;5-methoxy-2-[2-(3-methylimidazol-3-ium-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one?

The InChIKey is WBRXNAVPVSKXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N4O3.C18H14N4O2.C18H19N3O3.C17H9F3N4O2.C17H12N4O3.C17H12N4O2/c1-21-9-10-22(11-21)16-12(5-4-8-19-16)17-20-13-6-3-7-14(24-2)15(13)18(23)25-17;1-2-12-5-3-7-14-15(12)18(23)24-17(21-14)13-6-4-8-20-16(13)22-10-9-19-11-22;1-12-6-4-8-14-15(12)18(22)24-17(20-14)13-7-5-9-19-16(13)23-11-10-21(2)3;18-17(19,20)11-4-1-5-12-13(11)16(25)26-15(23-12)10-3-2-6-22-14(10)24-8-7-21-9-24;1-23-13-6-2-4-11-14(13)17(22)24-16(20-11)15-12(5-3-7-19-15)21-9-8-18-10-21;1-11-4-2-5-12-14(11)17(22)23-16(20-12)15-13(6-3-7-19-15)21-9-8-18-10-21/h3-11H,1-2H3;3-11H,2H2,1H3;4-9H,10-11H2,1-3H3;1-9H;2-10H,1H3;2-10H,1H3/q+1;;;;;.

What are the key properties of 2-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;5-ethyl-2-(2-imidazol-1-yl-3-pyridinyl)-3,1-benzoxazin-4-one;2-(3-imidazol-1-yl-2-pyridinyl)-5-methoxy-3,1-benzoxazin-4-one;2-(3-imidazol-1-yl-2-pyridinyl)-5-methyl-3,1-benzoxazin-4-one;2-(2-imidazol-1-yl-3-pyridinyl)-5-(trifluoromethyl)-3,1-benzoxazin-4-one;5-methoxy-2-[2-(3-methylimidazol-3-ium-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one?

2-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;5-ethyl-2-(2-imidazol-1-yl-3-pyridinyl)-3,1-benzoxazin-4-one;2-(3-imidazol-1-yl-2-pyridinyl)-5-methoxy-3,1-benzoxazin-4-one;2-(3-imidazol-1-yl-2-pyridinyl)-5-methyl-3,1-benzoxazin-4-one;2-(2-imidazol-1-yl-3-pyridinyl)-5-(trifluoromethyl)-3,1-benzoxazin-4-one;5-methoxy-2-[2-(3-methylimidazol-3-ium-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one has a molecular weight of 1961.94 g/mol, XLogP of 16.01, 18 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(dimethylamino)ethoxy]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one;5-ethyl-2-(2-imidazol-1-yl-3-pyridinyl)-3,1-benzoxazin-4-one;2-(3-imidazol-1-yl-2-pyridinyl)-5-methoxy-3,1-benzoxazin-4-one;2-(3-imidazol-1-yl-2-pyridinyl)-5-methyl-3,1-benzoxazin-4-one;2-(2-imidazol-1-yl-3-pyridinyl)-5-(trifluoromethyl)-3,1-benzoxazin-4-one;5-methoxy-2-[2-(3-methylimidazol-3-ium-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 161460265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).