(3aS,6aS)-5-(3-fluorophenyl)-3-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C22H19FN6O4 — CID 98257059

About (3aS,6aS)-5-(3-fluorophenyl)-3-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aS,6aS)-5-(3-fluorophenyl)-3-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98257059) has the molecular formula C22H19FN6O4 and a molecular weight of 450.43 g/mol. Its IUPAC name is (3aS,6aS)-5-(3-fluorophenyl)-3-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aS)-5-(3-fluorophenyl)-3-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 98257059
• Molecular Formula: C22H19FN6O4
• Molecular Weight: 450.43 g/mol
• Exact Mass: 450.15
• IUPAC Name: (3aS,6aS)-5-(3-fluorophenyl)-3-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: CC(C)Oc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5cccc(F)c5)C(=O)[C@H]43)n2)cc1
• InChI: InChI=1S/C22H19FN6O4/c1-12(2)32-16-8-6-13(7-9-16)20-24-17(33-26-20)11-28-19-18(25-27-28)21(30)29(22(19)31)15-5-3-4-14(23)10-15/h3-10,12,18-19H,11H2,1-2H3/t18-,19-/m0/s1
• InChIKey: UROFMWLZYDADOX-OALUTQOASA-N
• XLogP: 3.16
• TPSA: 113.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.43
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(3-fluorophenyl)-3-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aS,6aS)-5-(3-fluorophenyl)-3-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98257059) is (3aS,6aS)-5-(3-fluorophenyl)-3-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

What is the SMILES notation for (3aS,6aS)-5-(3-fluorophenyl)-3-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The canonical SMILES for (3aS,6aS)-5-(3-fluorophenyl)-3-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is CC(C)Oc1ccc(-c2noc(CN3N=N[C@@H]4C(=O)N(c5cccc(F)c5)C(=O)[C@H]43)n2)cc1.

What is the InChIKey of (3aS,6aS)-5-(3-fluorophenyl)-3-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The InChIKey is UROFMWLZYDADOX-OALUTQOASA-N. The full InChI is InChI=1S/C22H19FN6O4/c1-12(2)32-16-8-6-13(7-9-16)20-24-17(33-26-20)11-28-19-18(25-27-28)21(30)29(22(19)31)15-5-3-4-14(23)10-15/h3-10,12,18-19H,11H2,1-2H3/t18-,19-/m0/s1.

What are the key properties of (3aS,6aS)-5-(3-fluorophenyl)-3-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

(3aS,6aS)-5-(3-fluorophenyl)-3-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 450.43 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aS)-5-(3-fluorophenyl)-3-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98257059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).