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

C28H30FN3O3 — CID 169311425

IUPAC3-[6-[1-[(4-cyclopropylphenyl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(C4CCN(Cc5ccc(C6CC6)cc5)CC4)c(F)cc3C2=O)C(=O)N1
InChIInChI=1S/C28H30FN3O3/c29-24-14-23-21(16-32(28(23)35)25-7-8-26(33)30-27(25)34)13-22(24)20-9-11-31(12-10-20)15-17-1-3-18(4-2-17)19-5-6-19/h1-4,13-14,19-20,25H,5-12,15-16H2,(H,30,33,34)
InChIKeyVPOBNVNWTPGGDY-UHFFFAOYSA-N
MW475.56 g/mol
LogP3.84
Rot. Bonds5

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

3-[6-[1-[(4-cyclopropylphenyl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169311425) has the molecular formula C28H30FN3O3 and a molecular weight of 475.56 g/mol. Its IUPAC name is 3-[6-[1-[(4-cyclopropylphenyl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[1-[(4-cyclopropylphenyl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169311425
Molecular FormulaC28H30FN3O3
Molecular Weight475.56 g/mol
Exact Mass475.23
IUPAC Name3-[6-[1-[(4-cyclopropylphenyl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(C4CCN(Cc5ccc(C6CC6)cc5)CC4)c(F)cc3C2=O)C(=O)N1
InChIInChI=1S/C28H30FN3O3/c29-24-14-23-21(16-32(28(23)35)25-7-8-26(33)30-27(25)34)13-22(24)20-9-11-31(12-10-20)15-17-1-3-18(4-2-17)19-5-6-19/h1-4,13-14,19-20,25H,5-12,15-16H2,(H,30,33,34)
InChIKeyVPOBNVNWTPGGDY-UHFFFAOYSA-N
XLogP3.84
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 53.84
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-3-oxo-6-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311627
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
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-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
3-[5-fluoro-6-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310630
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
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-6-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309648
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-[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-(cyclobutylmethyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310246

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[(4-cyclopropylphenyl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[1-[(4-cyclopropylphenyl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169311425) is 3-[6-[1-[(4-cyclopropylphenyl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[1-[(4-cyclopropylphenyl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[1-[(4-cyclopropylphenyl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc(C6CC6)cc5)CC4)c(F)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[1-[(4-cyclopropylphenyl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is VPOBNVNWTPGGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O3/c29-24-14-23-21(16-32(28(23)35)25-7-8-26(33)30-27(25)34)13-22(24)20-9-11-31(12-10-20)15-17-1-3-18(4-2-17)19-5-6-19/h1-4,13-14,19-20,25H,5-12,15-16H2,(H,30,33,34).
What are the key properties of 3-[6-[1-[(4-cyclopropylphenyl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[1-[(4-cyclopropylphenyl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 475.56 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-[(4-cyclopropylphenyl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169311425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).