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

C28H32FN3O4 — CID 169309524

IUPAC3-[5-fluoro-3-oxo-6-[1-(3-phenylmethoxypropyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(C4CCN(CCCOCc5ccccc5)CC4)c(F)cc3C2=O)C(=O)N1
InChIInChI=1S/C28H32FN3O4/c29-24-16-23-21(17-32(28(23)35)25-7-8-26(33)30-27(25)34)15-22(24)20-9-12-31(13-10-20)11-4-14-36-18-19-5-2-1-3-6-19/h1-3,5-6,15-16,20,25H,4,7-14,17-18H2,(H,30,33,34)
InChIKeyNBMCSXJKRIDTQF-UHFFFAOYSA-N
MW493.58 g/mol
LogP3.37
Rot. Bonds8

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

3-[5-fluoro-3-oxo-6-[1-(3-phenylmethoxypropyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169309524) has the molecular formula C28H32FN3O4 and a molecular weight of 493.58 g/mol. Its IUPAC name is 3-[5-fluoro-3-oxo-6-[1-(3-phenylmethoxypropyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-fluoro-3-oxo-6-[1-(3-phenylmethoxypropyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169309524
Molecular FormulaC28H32FN3O4
Molecular Weight493.58 g/mol
Exact Mass493.24
IUPAC Name3-[5-fluoro-3-oxo-6-[1-(3-phenylmethoxypropyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(C4CCN(CCCOCc5ccccc5)CC4)c(F)cc3C2=O)C(=O)N1
InChIInChI=1S/C28H32FN3O4/c29-24-16-23-21(17-32(28(23)35)25-7-8-26(33)30-27(25)34)15-22(24)20-9-12-31(13-10-20)11-4-14-36-18-19-5-2-1-3-6-19/h1-3,5-6,15-16,20,25H,4,7-14,17-18H2,(H,30,33,34)
InChIKeyNBMCSXJKRIDTQF-UHFFFAOYSA-N
XLogP3.37
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-fluoro-6-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310948
3-[5-fluoro-3-oxo-6-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311627
3-[5-fluoro-3-oxo-6-[1-(2-phenylethylsulfonyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310518
3-[5-fluoro-6-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310630
3-[5-fluoro-6-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309648
3-[6-[1-[(4-cyclopropylphenyl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311425
3-[6-[1-(cyclobutylmethyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310246
3-[5-fluoro-6-[1-[(3-morpholin-4-ylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310069
3-[6-[1-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311538
3-[5-fluoro-6-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309982
3-[6-[1-[(2-chlorothiophen-3-yl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309755
3-[3-oxo-6-(2-phenylmethoxyethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166855298

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-3-oxo-6-[1-(3-phenylmethoxypropyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-fluoro-3-oxo-6-[1-(3-phenylmethoxypropyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169309524) is 3-[5-fluoro-3-oxo-6-[1-(3-phenylmethoxypropyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-fluoro-3-oxo-6-[1-(3-phenylmethoxypropyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-fluoro-3-oxo-6-[1-(3-phenylmethoxypropyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C4CCN(CCCOCc5ccccc5)CC4)c(F)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[5-fluoro-3-oxo-6-[1-(3-phenylmethoxypropyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is NBMCSXJKRIDTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O4/c29-24-16-23-21(17-32(28(23)35)25-7-8-26(33)30-27(25)34)15-22(24)20-9-12-31(13-10-20)11-4-14-36-18-19-5-2-1-3-6-19/h1-3,5-6,15-16,20,25H,4,7-14,17-18H2,(H,30,33,34).
What are the key properties of 3-[5-fluoro-3-oxo-6-[1-(3-phenylmethoxypropyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-fluoro-3-oxo-6-[1-(3-phenylmethoxypropyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 493.58 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-3-oxo-6-[1-(3-phenylmethoxypropyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169309524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).