1-[6-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione

C26H19FN6O5 — CID 22379585

About 1-[6-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione

1-[6-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione (PubChem CID 22379585) has the molecular formula C26H19FN6O5 and a molecular weight of 514.47 g/mol. Its IUPAC name is 1-[6-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione.

Molecular Properties

• Compound Name: 1-[6-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione
• PubChem CID: 22379585
• Molecular Formula: C26H19FN6O5
• Molecular Weight: 514.47 g/mol
• Exact Mass: 514.14
• IUPAC Name: 1-[6-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione
• SMILES: O=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc(-c4nc(-c5ccc(F)cc5)no4)cc3)nc2)C(=O)N1
• InChI: InChI=1S/C26H19FN6O5/c27-17-6-2-15(3-7-17)21-29-22(38-32-21)16-4-9-19(10-5-16)37-20-11-8-18(14-28-20)33-13-1-12-26(33)23(34)30-25(36)31-24(26)35/h2-11,14H,1,12-13H2,(H2,30,31,34,35,36)
• InChIKey: SXKKAMWUVQRHMA-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 139.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.47
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione?

The IUPAC name of 1-[6-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione (CID 22379585) is 1-[6-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione.

What is the SMILES notation for 1-[6-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione?

The canonical SMILES for 1-[6-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione is O=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc(-c4nc(-c5ccc(F)cc5)no4)cc3)nc2)C(=O)N1.

What is the InChIKey of 1-[6-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione?

The InChIKey is SXKKAMWUVQRHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN6O5/c27-17-6-2-15(3-7-17)21-29-22(38-32-21)16-4-9-19(10-5-16)37-20-11-8-18(14-28-20)33-13-1-12-26(33)23(34)30-25(36)31-24(26)35/h2-11,14H,1,12-13H2,(H2,30,31,34,35,36).

What are the key properties of 1-[6-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione?

1-[6-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione has a molecular weight of 514.47 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione is sourced from PubChem (CID 22379585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).