(1R,3S,3aR,6aS)-5'-fluoro-5-(3-methoxypropyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C21H26FN3O4 — CID 7643232

About (1R,3S,3aR,6aS)-5'-fluoro-5-(3-methoxypropyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1R,3S,3aR,6aS)-5'-fluoro-5-(3-methoxypropyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 7643232) has the molecular formula C21H26FN3O4 and a molecular weight of 403.45 g/mol. Its IUPAC name is (1R,3S,3aR,6aS)-5'-fluoro-5-(3-methoxypropyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

• Compound Name: (1R,3S,3aR,6aS)-5'-fluoro-5-(3-methoxypropyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• PubChem CID: 7643232
• Molecular Formula: C21H26FN3O4
• Molecular Weight: 403.45 g/mol
• Exact Mass: 403.19
• IUPAC Name: (1R,3S,3aR,6aS)-5'-fluoro-5-(3-methoxypropyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• SMILES: COCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N[C@@H]2CC(C)C)C(=O)Nc2ccc(F)cc21
• InChI: InChI=1S/C21H26FN3O4/c1-11(2)9-15-16-17(19(27)25(18(16)26)7-4-8-29-3)21(24-15)13-10-12(22)5-6-14(13)23-20(21)28/h5-6,10-11,15-17,24H,4,7-9H2,1-3H3,(H,23,28)/t15-,16-,17+,21-/m1/s1
• InChIKey: PMQGRELRZUNVEY-PZTGFMGMSA-N
• XLogP: 1.63
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.45
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aR,6aS)-5'-fluoro-5-(3-methoxypropyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The IUPAC name of (1R,3S,3aR,6aS)-5'-fluoro-5-(3-methoxypropyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 7643232) is (1R,3S,3aR,6aS)-5'-fluoro-5-(3-methoxypropyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

What is the SMILES notation for (1R,3S,3aR,6aS)-5'-fluoro-5-(3-methoxypropyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The canonical SMILES for (1R,3S,3aR,6aS)-5'-fluoro-5-(3-methoxypropyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is COCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N[C@@H]2CC(C)C)C(=O)Nc2ccc(F)cc21.

What is the InChIKey of (1R,3S,3aR,6aS)-5'-fluoro-5-(3-methoxypropyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The InChIKey is PMQGRELRZUNVEY-PZTGFMGMSA-N. The full InChI is InChI=1S/C21H26FN3O4/c1-11(2)9-15-16-17(19(27)25(18(16)26)7-4-8-29-3)21(24-15)13-10-12(22)5-6-14(13)23-20(21)28/h5-6,10-11,15-17,24H,4,7-9H2,1-3H3,(H,23,28)/t15-,16-,17+,21-/m1/s1.

What are the key properties of (1R,3S,3aR,6aS)-5'-fluoro-5-(3-methoxypropyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

(1R,3S,3aR,6aS)-5'-fluoro-5-(3-methoxypropyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 403.45 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,3aR,6aS)-5'-fluoro-5-(3-methoxypropyl)-1-(2-methylpropyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 7643232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).