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

C27H28FN3O4 — CID 166469177

IUPAC3-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(O[C@H]4CCC[C@@H]4N4CC(c5cccc(F)c5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H28FN3O4/c28-19-4-1-3-16(11-19)18-13-30(14-18)22-5-2-6-24(22)35-20-7-8-21-17(12-20)15-31(27(21)34)23-9-10-25(32)29-26(23)33/h1,3-4,7-8,11-12,18,22-24H,2,5-6,9-10,13-15H2,(H,29,32,33)/t22-,23?,24-/m0/s1
InChIKeyVFXCATJGAJYURP-OTKIHZFJSA-N
MW477.54 g/mol
LogP2.99
Rot. Bonds5

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

3-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166469177) has the molecular formula C27H28FN3O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is 3-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID166469177
Molecular FormulaC27H28FN3O4
Molecular Weight477.54 g/mol
Exact Mass477.21
IUPAC Name3-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(O[C@H]4CCC[C@@H]4N4CC(c5cccc(F)c5)C4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H28FN3O4/c28-19-4-1-3-16(11-19)18-13-30(14-18)22-5-2-6-24(22)35-20-7-8-21-17(12-20)15-31(27(21)34)23-9-10-25(32)29-26(23)33/h1,3-4,7-8,11-12,18,22-24H,2,5-6,9-10,13-15H2,(H,29,32,33)/t22-,23?,24-/m0/s1
InChIKeyVFXCATJGAJYURP-OTKIHZFJSA-N
XLogP2.99
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(1S,2S)-2-[3-(3-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-(3-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166469177) is 3-[6-[(1S,2S)-2-[3-(3-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-(3-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-(3-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(c5cccc(F)c5)C4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is VFXCATJGAJYURP-OTKIHZFJSA-N. The full InChI is InChI=1S/C27H28FN3O4/c28-19-4-1-3-16(11-19)18-13-30(14-18)22-5-2-6-24(22)35-20-7-8-21-17(12-20)15-31(27(21)34)23-9-10-25(32)29-26(23)33/h1,3-4,7-8,11-12,18,22-24H,2,5-6,9-10,13-15H2,(H,29,32,33)/t22-,23?,24-/m0/s1.
What are the key properties of 3-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[(1S,2S)-2-[3-(3-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 477.54 g/mol, XLogP of 2.99, 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-(3-fluorophenyl)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166469177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).