3-[6-[(1R,2S)-2-[3-(1,5-difluoropentan-3-yloxy)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C27H35F2N3O5 — CID 147565010

About 3-[6-[(1R,2S)-2-[3-(1,5-difluoropentan-3-yloxy)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(1R,2S)-2-[3-(1,5-difluoropentan-3-yloxy)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 147565010) has the molecular formula C27H35F2N3O5 and a molecular weight of 519.59 g/mol. Its IUPAC name is 3-[6-[(1R,2S)-2-[3-(1,5-difluoropentan-3-yloxy)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(1R,2S)-2-[3-(1,5-difluoropentan-3-yloxy)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 147565010
• Molecular Formula: C27H35F2N3O5
• Molecular Weight: 519.59 g/mol
• Exact Mass: 519.25
• IUPAC Name: 3-[6-[(1R,2S)-2-[3-(1,5-difluoropentan-3-yloxy)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(OC(CCF)CCF)C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C27H35F2N3O5/c28-11-9-18(10-12-29)36-20-15-31(16-20)22-3-1-2-4-24(22)37-19-5-6-21-17(13-19)14-32(27(21)35)23-7-8-25(33)30-26(23)34/h5-6,13,18,20,22-24H,1-4,7-12,14-16H2,(H,30,33,34)/t22-,23?,24+/m0/s1
• InChIKey: FTJUFKWNTRDMGU-LIDAZEJRSA-N
• XLogP: 2.93
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.59
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(1R,2S)-2-[3-(1,5-difluoropentan-3-yloxy)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(1R,2S)-2-[3-(1,5-difluoropentan-3-yloxy)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 147565010) is 3-[6-[(1R,2S)-2-[3-(1,5-difluoropentan-3-yloxy)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[(1R,2S)-2-[3-(1,5-difluoropentan-3-yloxy)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[(1R,2S)-2-[3-(1,5-difluoropentan-3-yloxy)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(OC(CCF)CCF)C4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[(1R,2S)-2-[3-(1,5-difluoropentan-3-yloxy)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is FTJUFKWNTRDMGU-LIDAZEJRSA-N. The full InChI is InChI=1S/C27H35F2N3O5/c28-11-9-18(10-12-29)36-20-15-31(16-20)22-3-1-2-4-24(22)37-19-5-6-21-17(13-19)14-32(27(21)35)23-7-8-25(33)30-26(23)34/h5-6,13,18,20,22-24H,1-4,7-12,14-16H2,(H,30,33,34)/t22-,23?,24+/m0/s1.

What are the key properties of 3-[6-[(1R,2S)-2-[3-(1,5-difluoropentan-3-yloxy)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[(1R,2S)-2-[3-(1,5-difluoropentan-3-yloxy)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 519.59 g/mol, XLogP of 2.93, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(1R,2S)-2-[3-(1,5-difluoropentan-3-yloxy)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 147565010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).