3-[6-[(1S,2S)-2-[3-(2,3-difluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C28H29F2N3O4 — CID 166469091

About 3-[6-[(1S,2S)-2-[3-(2,3-difluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(1S,2S)-2-[3-(2,3-difluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166469091) has the molecular formula C28H29F2N3O4 and a molecular weight of 509.55 g/mol. Its IUPAC name is 3-[6-[(1S,2S)-2-[3-(2,3-difluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(1S,2S)-2-[3-(2,3-difluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166469091
• Molecular Formula: C28H29F2N3O4
• Molecular Weight: 509.55 g/mol
• Exact Mass: 509.21
• IUPAC Name: 3-[6-[(1S,2S)-2-[3-(2,3-difluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(O[C@H]4CCCC[C@@H]4N4CC(c5cccc(F)c5F)C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C28H29F2N3O4/c29-21-5-3-4-19(26(21)30)17-13-32(14-17)22-6-1-2-7-24(22)37-18-8-9-20-16(12-18)15-33(28(20)36)23-10-11-25(34)31-27(23)35/h3-5,8-9,12,17,22-24H,1-2,6-7,10-11,13-15H2,(H,31,34,35)/t22-,23?,24-/m0/s1
• InChIKey: SOUPBOVQNGQLQM-OTKIHZFJSA-N
• XLogP: 3.52
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.55
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(1S,2S)-2-[3-(2,3-difluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(1S,2S)-2-[3-(2,3-difluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166469091) is 3-[6-[(1S,2S)-2-[3-(2,3-difluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[(1S,2S)-2-[3-(2,3-difluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[(1S,2S)-2-[3-(2,3-difluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(O[C@H]4CCCC[C@@H]4N4CC(c5cccc(F)c5F)C4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[(1S,2S)-2-[3-(2,3-difluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is SOUPBOVQNGQLQM-OTKIHZFJSA-N. The full InChI is InChI=1S/C28H29F2N3O4/c29-21-5-3-4-19(26(21)30)17-13-32(14-17)22-6-1-2-7-24(22)37-18-8-9-20-16(12-18)15-33(28(20)36)23-10-11-25(34)31-27(23)35/h3-5,8-9,12,17,22-24H,1-2,6-7,10-11,13-15H2,(H,31,34,35)/t22-,23?,24-/m0/s1.

What are the key properties of 3-[6-[(1S,2S)-2-[3-(2,3-difluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[(1S,2S)-2-[3-(2,3-difluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 509.55 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(1S,2S)-2-[3-(2,3-difluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166469091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).