(3R)-3-[7-fluoro-3-oxo-6-[(1R,2S)-2-(3-phenylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione

C28H30FN3O4 — CID 166469251

About (3R)-3-[7-fluoro-3-oxo-6-[(1R,2S)-2-(3-phenylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione

(3R)-3-[7-fluoro-3-oxo-6-[(1R,2S)-2-(3-phenylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166469251) has the molecular formula C28H30FN3O4 and a molecular weight of 491.56 g/mol. Its IUPAC name is (3R)-3-[7-fluoro-3-oxo-6-[(1R,2S)-2-(3-phenylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[7-fluoro-3-oxo-6-[(1R,2S)-2-(3-phenylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166469251
• Molecular Formula: C28H30FN3O4
• Molecular Weight: 491.56 g/mol
• Exact Mass: 491.22
• IUPAC Name: (3R)-3-[7-fluoro-3-oxo-6-[(1R,2S)-2-(3-phenylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CC[C@@H](N2Cc3c(ccc(O[C@@H]4CCCC[C@@H]4N4CC(c5ccccc5)C4)c3F)C2=O)C(=O)N1
• InChI: InChI=1S/C28H30FN3O4/c29-26-20-16-32(22-11-13-25(33)30-27(22)34)28(35)19(20)10-12-24(26)36-23-9-5-4-8-21(23)31-14-18(15-31)17-6-2-1-3-7-17/h1-3,6-7,10,12,18,21-23H,4-5,8-9,11,13-16H2,(H,30,33,34)/t21-,22+,23+/m0/s1
• InChIKey: RIQVFCDNSXZUJO-YTFSRNRJSA-N
• XLogP: 3.38
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.56
LogP ≤ 5	3.38
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 (3R)-3-[7-fluoro-3-oxo-6-[(1R,2S)-2-(3-phenylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[7-fluoro-3-oxo-6-[(1R,2S)-2-(3-phenylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166469251) is (3R)-3-[7-fluoro-3-oxo-6-[(1R,2S)-2-(3-phenylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for (3R)-3-[7-fluoro-3-oxo-6-[(1R,2S)-2-(3-phenylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3R)-3-[7-fluoro-3-oxo-6-[(1R,2S)-2-(3-phenylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CC[C@@H](N2Cc3c(ccc(O[C@@H]4CCCC[C@@H]4N4CC(c5ccccc5)C4)c3F)C2=O)C(=O)N1.

What is the InChIKey of (3R)-3-[7-fluoro-3-oxo-6-[(1R,2S)-2-(3-phenylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is RIQVFCDNSXZUJO-YTFSRNRJSA-N. The full InChI is InChI=1S/C28H30FN3O4/c29-26-20-16-32(22-11-13-25(33)30-27(22)34)28(35)19(20)10-12-24(26)36-23-9-5-4-8-21(23)31-14-18(15-31)17-6-2-1-3-7-17/h1-3,6-7,10,12,18,21-23H,4-5,8-9,11,13-16H2,(H,30,33,34)/t21-,22+,23+/m0/s1.

What are the key properties of (3R)-3-[7-fluoro-3-oxo-6-[(1R,2S)-2-(3-phenylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?

(3R)-3-[7-fluoro-3-oxo-6-[(1R,2S)-2-(3-phenylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 491.56 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[7-fluoro-3-oxo-6-[(1R,2S)-2-(3-phenylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166469251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).