2-[(3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide

C21H18FN5O5 — CID 98196986

About 2-[(3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide

2-[(3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide (PubChem CID 98196986) has the molecular formula C21H18FN5O5 and a molecular weight of 439.40 g/mol. Its IUPAC name is 2-[(3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide
• PubChem CID: 98196986
• Molecular Formula: C21H18FN5O5
• Molecular Weight: 439.40 g/mol
• Exact Mass: 439.13
• IUPAC Name: 2-[(3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@@H]32)cc1F
• InChI: InChI=1S/C21H18FN5O5/c1-11-2-3-12(8-14(11)22)23-17(28)10-26-19-18(24-25-26)20(29)27(21(19)30)13-4-5-15-16(9-13)32-7-6-31-15/h2-5,8-9,18-19H,6-7,10H2,1H3,(H,23,28)/t18-,19+/m0/s1
• InChIKey: AATJWUHNISYCNY-RBUKOAKNSA-N
• XLogP: 1.84
• TPSA: 112.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.40
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide?

The IUPAC name of 2-[(3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide (CID 98196986) is 2-[(3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide.

What is the SMILES notation for 2-[(3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide?

The canonical SMILES for 2-[(3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN2N=N[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@@H]32)cc1F.

What is the InChIKey of 2-[(3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide?

The InChIKey is AATJWUHNISYCNY-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H18FN5O5/c1-11-2-3-12(8-14(11)22)23-17(28)10-26-19-18(24-25-26)20(29)27(21(19)30)13-4-5-15-16(9-13)32-7-6-31-15/h2-5,8-9,18-19H,6-7,10H2,1H3,(H,23,28)/t18-,19+/m0/s1.

What are the key properties of 2-[(3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide?

2-[(3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide has a molecular weight of 439.40 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide is sourced from PubChem (CID 98196986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).