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

C26H28FN3O3 — CID 169310630

IUPAC3-[5-fluoro-6-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1cccc(CN2CCC(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)c1
InChIInChI=1S/C26H28FN3O3/c1-16-3-2-4-17(11-16)14-29-9-7-18(8-10-29)20-12-19-15-30(26(33)21(19)13-22(20)27)23-5-6-24(31)28-25(23)32/h2-4,11-13,18,23H,5-10,14-15H2,1H3,(H,28,31,32)
InChIKeyCXMFVGXVBFCFFK-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.27
Rot. Bonds4

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

3-[5-fluoro-6-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169310630) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is 3-[5-fluoro-6-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-fluoro-6-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169310630
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Name3-[5-fluoro-6-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1cccc(CN2CCC(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)c1
InChIInChI=1S/C26H28FN3O3/c1-16-3-2-4-17(11-16)14-29-9-7-18(8-10-29)20-12-19-15-30(26(33)21(19)13-22(20)27)23-5-6-24(31)28-25(23)32/h2-4,11-13,18,23H,5-10,14-15H2,1H3,(H,28,31,32)
InChIKeyCXMFVGXVBFCFFK-UHFFFAOYSA-N
XLogP3.27
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.27
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-[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-[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-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-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311538
3-[6-[1-[[6-(dimethylamino)naphthalen-2-yl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310056
3-[5-fluoro-3-oxo-6-[1-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310547
N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]phenyl]methanesulfonamide
CID 169310590
3-[5-fluoro-6-[1-[(4-methyl-1H-indol-3-yl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309673
3-[5-fluoro-6-[1-[(4-isocyano-3-methoxyphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311100
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-[5-fluoro-6-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310948

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-6-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-fluoro-6-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169310630) is 3-[5-fluoro-6-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-fluoro-6-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-fluoro-6-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1cccc(CN2CCC(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)c1.
What is the InChIKey of 3-[5-fluoro-6-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is CXMFVGXVBFCFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-16-3-2-4-17(11-16)14-29-9-7-18(8-10-29)20-12-19-15-30(26(33)21(19)13-22(20)27)23-5-6-24(31)28-25(23)32/h2-4,11-13,18,23H,5-10,14-15H2,1H3,(H,28,31,32).
What are the key properties of 3-[5-fluoro-6-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-fluoro-6-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 449.53 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-6-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169310630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).