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

C20H13FN6O5 — CID 98257103

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

(3aS,6aS)-3-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98257103) has the molecular formula C20H13FN6O5 and a molecular weight of 436.36 g/mol. Its IUPAC name is (3aS,6aS)-3-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aS)-3-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 98257103
• Molecular Formula: C20H13FN6O5
• Molecular Weight: 436.36 g/mol
• Exact Mass: 436.09
• IUPAC Name: (3aS,6aS)-3-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: O=C1[C@H]2N=NN(Cc3nc(-c4ccc5c(c4)OCO5)no3)[C@@H]2C(=O)N1c1cccc(F)c1
• InChI: InChI=1S/C20H13FN6O5/c21-11-2-1-3-12(7-11)27-19(28)16-17(20(27)29)26(25-23-16)8-15-22-18(24-32-15)10-4-5-13-14(6-10)31-9-30-13/h1-7,16-17H,8-9H2/t16-,17-/m0/s1
• InChIKey: ONFKLWCCCNVMKY-IRXDYDNUSA-N
• XLogP: 2.10
• TPSA: 122.72 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.36
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3aS,6aS)-3-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98257103) is (3aS,6aS)-3-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aS,6aS)-3-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is O=C1[C@H]2N=NN(Cc3nc(-c4ccc5c(c4)OCO5)no3)[C@@H]2C(=O)N1c1cccc(F)c1.

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

The InChIKey is ONFKLWCCCNVMKY-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H13FN6O5/c21-11-2-1-3-12(7-11)27-19(28)16-17(20(27)29)26(25-23-16)8-15-22-18(24-32-15)10-4-5-13-14(6-10)31-9-30-13/h1-7,16-17H,8-9H2/t16-,17-/m0/s1.

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

(3aS,6aS)-3-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 436.36 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aS)-3-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-5-(3-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98257103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).