6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-9,9a-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-4-one

C25H22FN3O4 — CID 91235984

About 6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-9,9a-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-4-one

6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-9,9a-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-4-one (PubChem CID 91235984) has the molecular formula C25H22FN3O4 and a molecular weight of 447.47 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-9,9a-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-4-one.

Molecular Properties

• Compound Name: 6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-9,9a-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-4-one
• PubChem CID: 91235984
• Molecular Formula: C25H22FN3O4
• Molecular Weight: 447.47 g/mol
• Exact Mass: 447.16
• IUPAC Name: 6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-9,9a-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-4-one
• SMILES: COc1cc(C=C2OCC3COC=C(c4ccc(F)cc4)N3C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C25H22FN3O4/c1-16-11-28(15-27-16)21-8-3-17(9-23(21)31-2)10-24-25(30)29-20(13-33-24)12-32-14-22(29)18-4-6-19(26)7-5-18/h3-11,14-15,20H,12-13H2,1-2H3
• InChIKey: BXASHVTWUNVQGR-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 65.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.47
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-9,9a-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-4-one?

The IUPAC name of 6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-9,9a-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-4-one (CID 91235984) is 6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-9,9a-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-4-one.

What is the SMILES notation for 6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-9,9a-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-4-one?

The canonical SMILES for 6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-9,9a-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-4-one is COc1cc(C=C2OCC3COC=C(c4ccc(F)cc4)N3C2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of 6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-9,9a-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-4-one?

The InChIKey is BXASHVTWUNVQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4/c1-16-11-28(15-27-16)21-8-3-17(9-23(21)31-2)10-24-25(30)29-20(13-33-24)12-32-14-22(29)18-4-6-19(26)7-5-18/h3-11,14-15,20H,12-13H2,1-2H3.

What are the key properties of 6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-9,9a-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-4-one?

6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-9,9a-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-4-one has a molecular weight of 447.47 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-fluorophenyl)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-9,9a-dihydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-4-one is sourced from PubChem (CID 91235984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).