2-[(1R,3R,3aR,6aS)-5-benzyl-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide

C22H19FN4O4 — CID 40991097

About 2-[(1R,3R,3aR,6aS)-5-benzyl-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide

2-[(1R,3R,3aR,6aS)-5-benzyl-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide (PubChem CID 40991097) has the molecular formula C22H19FN4O4 and a molecular weight of 422.42 g/mol. Its IUPAC name is 2-[(1R,3R,3aR,6aS)-5-benzyl-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(1R,3R,3aR,6aS)-5-benzyl-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
• PubChem CID: 40991097
• Molecular Formula: C22H19FN4O4
• Molecular Weight: 422.42 g/mol
• Exact Mass: 422.14
• IUPAC Name: 2-[(1R,3R,3aR,6aS)-5-benzyl-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
• SMILES: NC(=O)C[C@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21
• InChI: InChI=1S/C22H19FN4O4/c23-12-6-7-14-13(8-12)22(21(31)25-14)18-17(15(26-22)9-16(24)28)19(29)27(20(18)30)10-11-4-2-1-3-5-11/h1-8,15,17-18,26H,9-10H2,(H2,24,28)(H,25,31)/t15-,17-,18+,22+/m1/s1
• InChIKey: KYLWLGZNACBZMK-XNGFIGEISA-N
• XLogP: 0.62
• TPSA: 121.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.42
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R,3aR,6aS)-5-benzyl-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide?

The IUPAC name of 2-[(1R,3R,3aR,6aS)-5-benzyl-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide (CID 40991097) is 2-[(1R,3R,3aR,6aS)-5-benzyl-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide.

What is the SMILES notation for 2-[(1R,3R,3aR,6aS)-5-benzyl-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide?

The canonical SMILES for 2-[(1R,3R,3aR,6aS)-5-benzyl-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide is NC(=O)C[C@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21.

What is the InChIKey of 2-[(1R,3R,3aR,6aS)-5-benzyl-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide?

The InChIKey is KYLWLGZNACBZMK-XNGFIGEISA-N. The full InChI is InChI=1S/C22H19FN4O4/c23-12-6-7-14-13(8-12)22(21(31)25-14)18-17(15(26-22)9-16(24)28)19(29)27(20(18)30)10-11-4-2-1-3-5-11/h1-8,15,17-18,26H,9-10H2,(H2,24,28)(H,25,31)/t15-,17-,18+,22+/m1/s1.

What are the key properties of 2-[(1R,3R,3aR,6aS)-5-benzyl-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide?

2-[(1R,3R,3aR,6aS)-5-benzyl-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide has a molecular weight of 422.42 g/mol, XLogP of 0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3R,3aR,6aS)-5-benzyl-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide is sourced from PubChem (CID 40991097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).