4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyl-6,7-dihydro-2H-[1,4]oxazino[4,3-b][1,2,4]triazin-3-one

C25H24FN5O3 — CID 75171422

About 4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyl-6,7-dihydro-2H-[1,4]oxazino[4,3-b][1,2,4]triazin-3-one

4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyl-6,7-dihydro-2H-[1,4]oxazino[4,3-b][1,2,4]triazin-3-one (PubChem CID 75171422) has the molecular formula C25H24FN5O3 and a molecular weight of 461.50 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyl-6,7-dihydro-2H-[1,4]oxazino[4,3-b][1,2,4]triazin-3-one.

Molecular Properties

• Compound Name: 4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyl-6,7-dihydro-2H-[1,4]oxazino[4,3-b][1,2,4]triazin-3-one
• PubChem CID: 75171422
• Molecular Formula: C25H24FN5O3
• Molecular Weight: 461.50 g/mol
• Exact Mass: 461.19
• IUPAC Name: 4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyl-6,7-dihydro-2H-[1,4]oxazino[4,3-b][1,2,4]triazin-3-one
• SMILES: COc1cc(C=C2OCCN3C2=NC(C)C(=O)N3c2ccc(F)cc2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C25H24FN5O3/c1-16-14-29(15-27-16)21-9-4-18(12-22(21)33-3)13-23-24-28-17(2)25(32)31(30(24)10-11-34-23)20-7-5-19(26)6-8-20/h4-9,12-15,17H,10-11H2,1-3H3
• InChIKey: LDNGUEOXMYXPHD-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 72.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.50
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyl-6,7-dihydro-2H-[1,4]oxazino[4,3-b][1,2,4]triazin-3-one?

The IUPAC name of 4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyl-6,7-dihydro-2H-[1,4]oxazino[4,3-b][1,2,4]triazin-3-one (CID 75171422) is 4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyl-6,7-dihydro-2H-[1,4]oxazino[4,3-b][1,2,4]triazin-3-one.

What is the SMILES notation for 4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyl-6,7-dihydro-2H-[1,4]oxazino[4,3-b][1,2,4]triazin-3-one?

The canonical SMILES for 4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyl-6,7-dihydro-2H-[1,4]oxazino[4,3-b][1,2,4]triazin-3-one is COc1cc(C=C2OCCN3C2=NC(C)C(=O)N3c2ccc(F)cc2)ccc1-n1cnc(C)c1.

What is the InChIKey of 4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyl-6,7-dihydro-2H-[1,4]oxazino[4,3-b][1,2,4]triazin-3-one?

The InChIKey is LDNGUEOXMYXPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O3/c1-16-14-29(15-27-16)21-9-4-18(12-22(21)33-3)13-23-24-28-17(2)25(32)31(30(24)10-11-34-23)20-7-5-19(26)6-8-20/h4-9,12-15,17H,10-11H2,1-3H3.

What are the key properties of 4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyl-6,7-dihydro-2H-[1,4]oxazino[4,3-b][1,2,4]triazin-3-one?

4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyl-6,7-dihydro-2H-[1,4]oxazino[4,3-b][1,2,4]triazin-3-one has a molecular weight of 461.50 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyl-6,7-dihydro-2H-[1,4]oxazino[4,3-b][1,2,4]triazin-3-one is sourced from PubChem (CID 75171422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).