2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-fluorophenyl)acetamide

C19H16FN5O4 — CID 40640918

About 2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-fluorophenyl)acetamide

2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 40640918) has the molecular formula C19H16FN5O4 and a molecular weight of 397.37 g/mol. Its IUPAC name is 2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-fluorophenyl)acetamide
• PubChem CID: 40640918
• Molecular Formula: C19H16FN5O4
• Molecular Weight: 397.37 g/mol
• Exact Mass: 397.12
• IUPAC Name: 2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-fluorophenyl)acetamide
• SMILES: COc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4ccccc4F)[C@H]3C2=O)cc1
• InChI: InChI=1S/C19H16FN5O4/c1-29-12-8-6-11(7-9-12)25-18(27)16-17(19(25)28)24(23-22-16)10-15(26)21-14-5-3-2-4-13(14)20/h2-9,16-17H,10H2,1H3,(H,21,26)/t16-,17-/m1/s1
• InChIKey: WLOOFXUGHHELPQ-IAGOWNOFSA-N
• XLogP: 1.77
• TPSA: 103.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.37
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-fluorophenyl)acetamide (CID 40640918) is 2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-fluorophenyl)acetamide.

What is the SMILES notation for 2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-fluorophenyl)acetamide?

The canonical SMILES for 2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-fluorophenyl)acetamide is COc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4ccccc4F)[C@H]3C2=O)cc1.

What is the InChIKey of 2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-fluorophenyl)acetamide?

The InChIKey is WLOOFXUGHHELPQ-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H16FN5O4/c1-29-12-8-6-11(7-9-12)25-18(27)16-17(19(25)28)24(23-22-16)10-15(26)21-14-5-3-2-4-13(14)20/h2-9,16-17H,10H2,1H3,(H,21,26)/t16-,17-/m1/s1.

What are the key properties of 2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-fluorophenyl)acetamide?

2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 397.37 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aR,6aR)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 40640918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).