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

C23H20FN3O6 — CID 41092014

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

(1R,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-fluoro-1-[(1S)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 41092014) has the molecular formula C23H20FN3O6 and a molecular weight of 453.43 g/mol. Its IUPAC name is (1R,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-fluoro-1-[(1S)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

• Compound Name: (1R,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-fluoro-1-[(1S)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• PubChem CID: 41092014
• Molecular Formula: C23H20FN3O6
• Molecular Weight: 453.43 g/mol
• Exact Mass: 453.13
• IUPAC Name: (1R,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-fluoro-1-[(1S)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• SMILES: C[C@H](O)[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/C23H20FN3O6/c1-10(28)19-17-18(23(26-19)13-7-12(24)3-4-14(13)25-22(23)31)21(30)27(20(17)29)8-11-2-5-15-16(6-11)33-9-32-15/h2-7,10,17-19,26,28H,8-9H2,1H3,(H,25,31)/t10-,17-,18-,19-,23-/m0/s1
• InChIKey: ICZRAHXRTKGLJB-GZVLXINJSA-N
• XLogP: 0.86
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.43
LogP ≤ 5	0.86
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 (1R,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-fluoro-1-[(1S)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The IUPAC name of (1R,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-fluoro-1-[(1S)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 41092014) is (1R,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-fluoro-1-[(1S)-1-hydroxyethyl]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,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-fluoro-1-[(1S)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The canonical SMILES for (1R,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-fluoro-1-[(1S)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is C[C@H](O)[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 (1R,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-fluoro-1-[(1S)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The InChIKey is ICZRAHXRTKGLJB-GZVLXINJSA-N. The full InChI is InChI=1S/C23H20FN3O6/c1-10(28)19-17-18(23(26-19)13-7-12(24)3-4-14(13)25-22(23)31)21(30)27(20(17)29)8-11-2-5-15-16(6-11)33-9-32-15/h2-7,10,17-19,26,28H,8-9H2,1H3,(H,25,31)/t10-,17-,18-,19-,23-/m0/s1.

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

(1R,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-fluoro-1-[(1S)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 453.43 g/mol, XLogP of 0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-5'-fluoro-1-[(1S)-1-hydroxyethyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 41092014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).