4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-3,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazin-2-one

C31H28FN5O2 — CID 75171421

About 4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-3,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazin-2-one

4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-3,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazin-2-one (PubChem CID 75171421) has the molecular formula C31H28FN5O2 and a molecular weight of 521.60 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-3,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazin-2-one.

Molecular Properties

• Compound Name: 4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-3,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazin-2-one
• PubChem CID: 75171421
• Molecular Formula: C31H28FN5O2
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.22
• IUPAC Name: 4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-3,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazin-2-one
• SMILES: COc1cc(C=C2CCCN3C2=NC(=O)C(c2ccccc2)N3c2ccc(F)cc2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C31H28FN5O2/c1-21-19-35(20-33-21)27-15-10-22(18-28(27)39-2)17-24-9-6-16-36-30(24)34-31(38)29(23-7-4-3-5-8-23)37(36)26-13-11-25(32)12-14-26/h3-5,7-8,10-15,17-20,29H,6,9,16H2,1-2H3
• InChIKey: WNXIGJICILEOQN-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 62.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-3,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazin-2-one?

The IUPAC name of 4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-3,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazin-2-one (CID 75171421) is 4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-3,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazin-2-one.

What is the SMILES notation for 4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-3,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazin-2-one?

The canonical SMILES for 4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-3,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazin-2-one is COc1cc(C=C2CCCN3C2=NC(=O)C(c2ccccc2)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]-3-phenyl-3,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazin-2-one?

The InChIKey is WNXIGJICILEOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O2/c1-21-19-35(20-33-21)27-15-10-22(18-28(27)39-2)17-24-9-6-16-36-30(24)34-31(38)29(23-7-4-3-5-8-23)37(36)26-13-11-25(32)12-14-26/h3-5,7-8,10-15,17-20,29H,6,9,16H2,1-2H3.

What are the key properties of 4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-3,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazin-2-one?

4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-phenyl-3,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazin-2-one has a molecular weight of 521.60 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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]-3-phenyl-3,6,7,8-tetrahydropyrido[1,2-b][1,2,4]triazin-2-one is sourced from PubChem (CID 75171421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).