5-[[1-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione

C32H34FN7O8 — CID 56945963

About 5-[[1-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione

5-[[1-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 56945963) has the molecular formula C32H34FN7O8 and a molecular weight of 663.66 g/mol. Its IUPAC name is 5-[[1-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[[1-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 56945963
• Molecular Formula: C32H34FN7O8
• Molecular Weight: 663.66 g/mol
• Exact Mass: 663.25
• IUPAC Name: 5-[[1-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)C(NCc2cn(CCOCCOCCOCCOc3cccnc3F)nn2)(c2ccc(Oc3ccccc3)cc2)C(=O)N1
• InChI: InChI=1S/C32H34FN7O8/c33-28-27(7-4-12-34-28)47-20-19-46-18-17-45-16-15-44-14-13-40-22-24(38-39-40)21-35-32(29(41)36-31(43)37-30(32)42)23-8-10-26(11-9-23)48-25-5-2-1-3-6-25/h1-12,22,35H,13-21H2,(H2,36,37,41,42,43)
• InChIKey: LEIFVUOVYOUZFH-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 177.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.66
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[[1-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 56945963) is 5-[[1-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-[[1-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-[[1-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(NCc2cn(CCOCCOCCOCCOc3cccnc3F)nn2)(c2ccc(Oc3ccccc3)cc2)C(=O)N1.

What is the InChIKey of 5-[[1-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is LEIFVUOVYOUZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN7O8/c33-28-27(7-4-12-34-28)47-20-19-46-18-17-45-16-15-44-14-13-40-22-24(38-39-40)21-35-32(29(41)36-31(43)37-30(32)42)23-8-10-26(11-9-23)48-25-5-2-1-3-6-25/h1-12,22,35H,13-21H2,(H2,36,37,41,42,43).

What are the key properties of 5-[[1-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione?

5-[[1-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 663.66 g/mol, XLogP of 2.08, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 56945963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).