3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carbaldehyde

C25H23FN4O3 — CID 75145925

About 3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carbaldehyde

3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carbaldehyde (PubChem CID 75145925) has the molecular formula C25H23FN4O3 and a molecular weight of 446.48 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carbaldehyde
• PubChem CID: 75145925
• Molecular Formula: C25H23FN4O3
• Molecular Weight: 446.48 g/mol
• Exact Mass: 446.18
• IUPAC Name: 3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carbaldehyde
• SMILES: COc1cc(C=C2CCCN3C2=NOC3(C=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C25H23FN4O3/c1-17-14-29(16-27-17)22-10-5-18(13-23(22)32-2)12-19-4-3-11-30-24(19)28-33-25(30,15-31)20-6-8-21(26)9-7-20/h5-10,12-16H,3-4,11H2,1-2H3
• InChIKey: HLBZFEBPQQEQFP-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 68.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.48
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carbaldehyde?

The IUPAC name of 3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carbaldehyde (CID 75145925) is 3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carbaldehyde.

What is the SMILES notation for 3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carbaldehyde?

The canonical SMILES for 3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carbaldehyde is COc1cc(C=C2CCCN3C2=NOC3(C=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1.

What is the InChIKey of 3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carbaldehyde?

The InChIKey is HLBZFEBPQQEQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3/c1-17-14-29(16-27-17)22-10-5-18(13-23(22)32-2)12-19-4-3-11-30-24(19)28-33-25(30,15-31)20-6-8-21(26)9-7-20/h5-10,12-16H,3-4,11H2,1-2H3.

What are the key properties of 3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carbaldehyde?

3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carbaldehyde has a molecular weight of 446.48 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine-3-carbaldehyde is sourced from PubChem (CID 75145925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).