3-[6-[(3R,4R)-4-fluoro-1-[[2-(oxolan-3-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C31H31FN4O5 — CID 174208636

About 3-[6-[(3R,4R)-4-fluoro-1-[[2-(oxolan-3-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(3R,4R)-4-fluoro-1-[[2-(oxolan-3-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 174208636) has the molecular formula C31H31FN4O5 and a molecular weight of 558.61 g/mol. Its IUPAC name is 3-[6-[(3R,4R)-4-fluoro-1-[[2-(oxolan-3-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(3R,4R)-4-fluoro-1-[[2-(oxolan-3-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 174208636
• Molecular Formula: C31H31FN4O5
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.23
• IUPAC Name: 3-[6-[(3R,4R)-4-fluoro-1-[[2-(oxolan-3-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(O[C@@H]4CN(Cc5ccc6nc(C7CCOC7)ccc6c5)C[C@H]4F)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C31H31FN4O5/c32-24-15-35(13-18-1-5-25-19(11-18)2-6-26(33-25)20-9-10-40-17-20)16-28(24)41-22-3-4-23-21(12-22)14-36(31(23)39)27-7-8-29(37)34-30(27)38/h1-6,11-12,20,24,27-28H,7-10,13-17H2,(H,34,37,38)/t20?,24-,27?,28-/m1/s1
• InChIKey: BSHHEJIYXPJXGN-MMBYOTEBSA-N
• XLogP: 3.10
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
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 3-[6-[(3R,4R)-4-fluoro-1-[[2-(oxolan-3-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(3R,4R)-4-fluoro-1-[[2-(oxolan-3-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 174208636) is 3-[6-[(3R,4R)-4-fluoro-1-[[2-(oxolan-3-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[(3R,4R)-4-fluoro-1-[[2-(oxolan-3-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[(3R,4R)-4-fluoro-1-[[2-(oxolan-3-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(O[C@@H]4CN(Cc5ccc6nc(C7CCOC7)ccc6c5)C[C@H]4F)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[(3R,4R)-4-fluoro-1-[[2-(oxolan-3-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is BSHHEJIYXPJXGN-MMBYOTEBSA-N. The full InChI is InChI=1S/C31H31FN4O5/c32-24-15-35(13-18-1-5-25-19(11-18)2-6-26(33-25)20-9-10-40-17-20)16-28(24)41-22-3-4-23-21(12-22)14-36(31(23)39)27-7-8-29(37)34-30(27)38/h1-6,11-12,20,24,27-28H,7-10,13-17H2,(H,34,37,38)/t20?,24-,27?,28-/m1/s1.

What are the key properties of 3-[6-[(3R,4R)-4-fluoro-1-[[2-(oxolan-3-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[(3R,4R)-4-fluoro-1-[[2-(oxolan-3-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 558.61 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(3R,4R)-4-fluoro-1-[[2-(oxolan-3-yl)quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 174208636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).