3-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C25H30FN3O4 — CID 169309526

IUPAC3-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(cc(F)cc3C3CCN(C(=O)C4CCCCC4)CC3)C2=O)C(=O)N1
InChIInChI=1S/C25H30FN3O4/c26-17-12-18(15-8-10-28(11-9-15)24(32)16-4-2-1-3-5-16)20-14-29(25(33)19(20)13-17)21-6-7-22(30)27-23(21)31/h12-13,15-16,21H,1-11,14H2,(H,27,30,31)
InChIKeyPOYUBHCTRXNQPY-UHFFFAOYSA-N
MW455.53 g/mol
LogP2.87
Rot. Bonds3

About 3-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169309526) has the molecular formula C25H30FN3O4 and a molecular weight of 455.53 g/mol. Its IUPAC name is 3-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169309526
Molecular FormulaC25H30FN3O4
Molecular Weight455.53 g/mol
Exact Mass455.22
IUPAC Name3-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(cc(F)cc3C3CCN(C(=O)C4CCCCC4)CC3)C2=O)C(=O)N1
InChIInChI=1S/C25H30FN3O4/c26-17-12-18(15-8-10-28(11-9-15)24(32)16-4-2-1-3-5-16)20-14-29(25(33)19(20)13-17)21-6-7-22(30)27-23(21)31/h12-13,15-16,21H,1-11,14H2,(H,27,30,31)
InChIKeyPOYUBHCTRXNQPY-UHFFFAOYSA-N
XLogP2.87
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(7-cyclopentyl-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146547459
3-[5-fluoro-7-[1-(3-methylbutanoyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311018
3-[5-fluoro-7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310335
3-[5-fluoro-3-oxo-7-[1-(quinoxaline-5-carbonyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310036
3-[5-fluoro-3-oxo-7-[1-(2-phenylethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311616
3-(5-fluoro-7-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167273533
3-[5-fluoro-7-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310584
3-[5-fluoro-7-[1-(isoquinolin-8-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310866
3-[5-fluoro-7-[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311653
3-[5-fluoro-3-oxo-7-[1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311380
3-[5-fluoro-6-[1-(1-methylazetidine-3-carbonyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311089
2-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperidin-1-yl]methyl]-4-fluorobenzonitrile
CID 169310560

Frequently Asked Questions

What is the IUPAC name of 3-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169309526) is 3-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(cc(F)cc3C3CCN(C(=O)C4CCCCC4)CC3)C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is POYUBHCTRXNQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O4/c26-17-12-18(15-8-10-28(11-9-15)24(32)16-4-2-1-3-5-16)20-14-29(25(33)19(20)13-17)21-6-7-22(30)27-23(21)31/h12-13,15-16,21H,1-11,14H2,(H,27,30,31).
What are the key properties of 3-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 455.53 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169309526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).