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

C23H19FN4O6 — CID 51554985

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

2-[(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide (PubChem CID 51554985) has the molecular formula C23H19FN4O6 and a molecular weight of 466.43 g/mol. Its IUPAC name is 2-[(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-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-[(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide
• PubChem CID: 51554985
• Molecular Formula: C23H19FN4O6
• Molecular Weight: 466.43 g/mol
• Exact Mass: 466.13
• IUPAC Name: 2-[(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-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(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12
• InChI: InChI=1S/C23H19FN4O6/c24-11-2-3-13-12(6-11)23(22(32)26-13)19-18(14(27-23)7-17(25)29)20(30)28(21(19)31)8-10-1-4-15-16(5-10)34-9-33-15/h1-6,14,18-19,27H,7-9H2,(H2,25,29)(H,26,32)/t14-,18+,19-,23+/m0/s1
• InChIKey: YPBAJBNYNPBYHS-IJFYOMKJSA-N
• XLogP: 0.35
• TPSA: 140.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.43
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	3
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-[(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-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-[(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-fluoro-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]acetamide (CID 51554985) is 2-[(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-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-[(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-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-[(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-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(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12.

What is the InChIKey of 2-[(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-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 YPBAJBNYNPBYHS-IJFYOMKJSA-N. The full InChI is InChI=1S/C23H19FN4O6/c24-11-2-3-13-12(6-11)23(22(32)26-13)19-18(14(27-23)7-17(25)29)20(30)28(21(19)31)8-10-1-4-15-16(5-10)34-9-33-15/h1-6,14,18-19,27H,7-9H2,(H2,25,29)(H,26,32)/t14-,18+,19-,23+/m0/s1.

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

2-[(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-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 466.43 g/mol, XLogP of 0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-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 51554985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).