3-[6-[(1S,2S)-2-(3-cyclopropylazetidin-1-yl)cyclohexyl]oxy-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C25H30FN3O4 — CID 166470117

IUPAC3-[6-[(1S,2S)-2-(3-cyclopropylazetidin-1-yl)cyclohexyl]oxy-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(O[C@H]4CCCC[C@@H]4N4CC(C5CC5)C4)c(F)cc3C2=O)C(=O)N1
InChIInChI=1S/C25H30FN3O4/c26-18-10-17-15(13-29(25(17)32)20-7-8-23(30)27-24(20)31)9-22(18)33-21-4-2-1-3-19(21)28-11-16(12-28)14-5-6-14/h9-10,14,16,19-21H,1-8,11-13H2,(H,27,30,31)/t19-,20?,21-/m0/s1
InChIKeyYMWFESDXWVGTLQ-YSTUSHMSSA-N
MW455.53 g/mol
LogP2.62
Rot. Bonds5

About 3-[6-[(1S,2S)-2-(3-cyclopropylazetidin-1-yl)cyclohexyl]oxy-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(1S,2S)-2-(3-cyclopropylazetidin-1-yl)cyclohexyl]oxy-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166470117) has the molecular formula C25H30FN3O4 and a molecular weight of 455.53 g/mol. Its IUPAC name is 3-[6-[(1S,2S)-2-(3-cyclopropylazetidin-1-yl)cyclohexyl]oxy-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(1S,2S)-2-(3-cyclopropylazetidin-1-yl)cyclohexyl]oxy-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID166470117
Molecular FormulaC25H30FN3O4
Molecular Weight455.53 g/mol
Exact Mass455.22
IUPAC Name3-[6-[(1S,2S)-2-(3-cyclopropylazetidin-1-yl)cyclohexyl]oxy-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(O[C@H]4CCCC[C@@H]4N4CC(C5CC5)C4)c(F)cc3C2=O)C(=O)N1
InChIInChI=1S/C25H30FN3O4/c26-18-10-17-15(13-29(25(17)32)20-7-8-23(30)27-24(20)31)9-22(18)33-21-4-2-1-3-19(21)28-11-16(12-28)14-5-6-14/h9-10,14,16,19-21H,1-8,11-13H2,(H,27,30,31)/t19-,20?,21-/m0/s1
InChIKeyYMWFESDXWVGTLQ-YSTUSHMSSA-N
XLogP2.62
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[(1S,2S)-2-(3-cyclobutylazetidin-1-yl)cyclohexyl]oxy-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166470129
3-[6-[(1S,2S)-2-(3-cyclopropylazetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166470176
3-[6-[(1S,2R)-2-(3-cyclopropylazetidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167309958
3-[6-[(1R,2S)-2-(3-cyclopropylazetidin-1-yl)cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167309956
3-[6-[(1S,2S)-2-aminocyclopentyl]oxy-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300290
3-[6-[(1S,2R)-2-[3-(4-ethoxycyclohexyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166470079
3-[6-[(1R,2S)-2-[3-(1-cyclobutylsulfonylpiperidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167303181
3-[6-[(1S,2R)-2-[3-(1-acetylpiperidin-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166469348
3-[6-[(1R,2R)-2-[3-(2,4-difluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167306977
(3R)-3-[6-[(1S,2R)-2-[3-(4-fluorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167307192
3-[6-[(1S,2S)-2-[3-(1-methylpiperidin-2-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166469967
3-[6-[2-(3-methoxyazetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296848

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(1S,2S)-2-(3-cyclopropylazetidin-1-yl)cyclohexyl]oxy-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(1S,2S)-2-(3-cyclopropylazetidin-1-yl)cyclohexyl]oxy-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166470117) is 3-[6-[(1S,2S)-2-(3-cyclopropylazetidin-1-yl)cyclohexyl]oxy-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(1S,2S)-2-(3-cyclopropylazetidin-1-yl)cyclohexyl]oxy-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(1S,2S)-2-(3-cyclopropylazetidin-1-yl)cyclohexyl]oxy-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(O[C@H]4CCCC[C@@H]4N4CC(C5CC5)C4)c(F)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[(1S,2S)-2-(3-cyclopropylazetidin-1-yl)cyclohexyl]oxy-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is YMWFESDXWVGTLQ-YSTUSHMSSA-N. The full InChI is InChI=1S/C25H30FN3O4/c26-18-10-17-15(13-29(25(17)32)20-7-8-23(30)27-24(20)31)9-22(18)33-21-4-2-1-3-19(21)28-11-16(12-28)14-5-6-14/h9-10,14,16,19-21H,1-8,11-13H2,(H,27,30,31)/t19-,20?,21-/m0/s1.
What are the key properties of 3-[6-[(1S,2S)-2-(3-cyclopropylazetidin-1-yl)cyclohexyl]oxy-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[(1S,2S)-2-(3-cyclopropylazetidin-1-yl)cyclohexyl]oxy-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 455.53 g/mol, XLogP of 2.62, 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-cyclopropylazetidin-1-yl)cyclohexyl]oxy-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166470117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).