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

C48H47F4N7O9 — CID 176888194

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

3-[6-[(3R)-4,4-difluoro-1-[[2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[(3R)-4,4-difluoropyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 176888194) has the molecular formula C48H47F4N7O9 and a molecular weight of 941.94 g/mol. Its IUPAC name is 3-[6-[(3R)-4,4-difluoro-1-[[2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[(3R)-4,4-difluoropyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(3R)-4,4-difluoro-1-[[2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[(3R)-4,4-difluoropyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 176888194
• Molecular Formula: C48H47F4N7O9
• Molecular Weight: 941.94 g/mol
• Exact Mass: 941.34
• IUPAC Name: 3-[6-[(3R)-4,4-difluoro-1-[[2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[(3R)-4,4-difluoropyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(O[C@@H]4CN(Cc5ccc6nc([C@@H]7CCOC7)ccc6c5)CC4(F)F)ccc3C2=O)C(=O)N1.O=C1CCC(N2Cc3cc(O[C@@H]4CNCC4(F)F)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C31H30F2N4O5.C17H17F2N3O4/c32-31(33)17-36(13-18-1-5-24-19(11-18)2-6-25(34-24)20-9-10-41-16-20)15-27(31)42-22-3-4-23-21(12-22)14-37(30(23)40)26-7-8-28(38)35-29(26)39;18-17(19)8-20-6-13(17)26-10-1-2-11-9(5-10)7-22(16(11)25)12-3-4-14(23)21-15(12)24/h1-6,11-12,20,26-27H,7-10,13-17H2,(H,35,38,39);1-2,5,12-13,20H,3-4,6-8H2,(H,21,23,24)/t20-,26?,27-;12?,13-/m11/s1
• InChIKey: UPBXJPDUMHZBMS-NUUITDBCSA-N
• XLogP: 3.83
• TPSA: 188.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.94
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3R)-4,4-difluoro-1-[[2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[(3R)-4,4-difluoropyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(3R)-4,4-difluoro-1-[[2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[(3R)-4,4-difluoropyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 176888194) is 3-[6-[(3R)-4,4-difluoro-1-[[2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[(3R)-4,4-difluoropyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[(3R)-4,4-difluoro-1-[[2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[(3R)-4,4-difluoropyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(O[C@@H]4CN(Cc5ccc6nc([C@@H]7CCOC7)ccc6c5)CC4(F)F)ccc3C2=O)C(=O)N1.O=C1CCC(N2Cc3cc(O[C@@H]4CNCC4(F)F)ccc3C2=O)C(=O)N1.

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

The InChIKey is UPBXJPDUMHZBMS-NUUITDBCSA-N. The full InChI is InChI=1S/C31H30F2N4O5.C17H17F2N3O4/c32-31(33)17-36(13-18-1-5-24-19(11-18)2-6-25(34-24)20-9-10-41-16-20)15-27(31)42-22-3-4-23-21(12-22)14-37(30(23)40)26-7-8-28(38)35-29(26)39;18-17(19)8-20-6-13(17)26-10-1-2-11-9(5-10)7-22(16(11)25)12-3-4-14(23)21-15(12)24/h1-6,11-12,20,26-27H,7-10,13-17H2,(H,35,38,39);1-2,5,12-13,20H,3-4,6-8H2,(H,21,23,24)/t20-,26?,27-;12?,13-/m11/s1.

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

3-[6-[(3R)-4,4-difluoro-1-[[2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[(3R)-4,4-difluoropyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 941.94 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(3R)-4,4-difluoro-1-[[2-[(3S)-oxolan-3-yl]quinolin-6-yl]methyl]pyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[6-[(3R)-4,4-difluoropyrrolidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176888194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).