3-[6-[(1S,2S)-2-[3-(2-chloro-4-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C27H27ClFN3O4 — CID 166469099

About 3-[6-[(1S,2S)-2-[3-(2-chloro-4-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(1S,2S)-2-[3-(2-chloro-4-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166469099) has the molecular formula C27H27ClFN3O4 and a molecular weight of 511.98 g/mol. Its IUPAC name is 3-[6-[(1S,2S)-2-[3-(2-chloro-4-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(1S,2S)-2-[3-(2-chloro-4-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166469099
• Molecular Formula: C27H27ClFN3O4
• Molecular Weight: 511.98 g/mol
• Exact Mass: 511.17
• IUPAC Name: 3-[6-[(1S,2S)-2-[3-(2-chloro-4-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(O[C@H]4CCC[C@@H]4N4CC(c5ccc(F)cc5Cl)C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C27H27ClFN3O4/c28-21-11-17(29)4-6-19(21)16-12-31(13-16)22-2-1-3-24(22)36-18-5-7-20-15(10-18)14-32(27(20)35)23-8-9-25(33)30-26(23)34/h4-7,10-11,16,22-24H,1-3,8-9,12-14H2,(H,30,33,34)/t22-,23?,24-/m0/s1
• InChIKey: PONDLXPPMGYPKU-OTKIHZFJSA-N
• XLogP: 3.64
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.98
LogP ≤ 5	3.64
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-chloro-4-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(1S,2S)-2-[3-(2-chloro-4-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166469099) is 3-[6-[(1S,2S)-2-[3-(2-chloro-4-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[(1S,2S)-2-[3-(2-chloro-4-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[(1S,2S)-2-[3-(2-chloro-4-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(O[C@H]4CCC[C@@H]4N4CC(c5ccc(F)cc5Cl)C4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[(1S,2S)-2-[3-(2-chloro-4-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is PONDLXPPMGYPKU-OTKIHZFJSA-N. The full InChI is InChI=1S/C27H27ClFN3O4/c28-21-11-17(29)4-6-19(21)16-12-31(13-16)22-2-1-3-24(22)36-18-5-7-20-15(10-18)14-32(27(20)35)23-8-9-25(33)30-26(23)34/h4-7,10-11,16,22-24H,1-3,8-9,12-14H2,(H,30,33,34)/t22-,23?,24-/m0/s1.

What are the key properties of 3-[6-[(1S,2S)-2-[3-(2-chloro-4-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[(1S,2S)-2-[3-(2-chloro-4-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 511.98 g/mol, XLogP of 3.64, 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-chloro-4-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166469099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).