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

C28H32FN3O4 — CID 169309691

IUPAC3-[5-fluoro-7-[1-[3-(2-methoxyphenyl)propyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1ccccc1CCCN1CCC(c2cc(F)cc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C28H32FN3O4/c1-36-25-7-3-2-5-19(25)6-4-12-31-13-10-18(11-14-31)21-15-20(29)16-22-23(21)17-32(28(22)35)24-8-9-26(33)30-27(24)34/h2-3,5,7,15-16,18,24H,4,6,8-14,17H2,1H3,(H,30,33,34)
InChIKeyCINXZDZDGJSAOO-UHFFFAOYSA-N
MW493.58 g/mol
LogP3.41
Rot. Bonds7

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

3-[5-fluoro-7-[1-[3-(2-methoxyphenyl)propyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169309691) has the molecular formula C28H32FN3O4 and a molecular weight of 493.58 g/mol. Its IUPAC name is 3-[5-fluoro-7-[1-[3-(2-methoxyphenyl)propyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-fluoro-7-[1-[3-(2-methoxyphenyl)propyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169309691
Molecular FormulaC28H32FN3O4
Molecular Weight493.58 g/mol
Exact Mass493.24
IUPAC Name3-[5-fluoro-7-[1-[3-(2-methoxyphenyl)propyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1ccccc1CCCN1CCC(c2cc(F)cc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C28H32FN3O4/c1-36-25-7-3-2-5-19(25)6-4-12-31-13-10-18(11-14-31)21-15-20(29)16-22-23(21)17-32(28(22)35)24-8-9-26(33)30-27(24)34/h2-3,5,7,15-16,18,24H,4,6,8-14,17H2,1H3,(H,30,33,34)
InChIKeyCINXZDZDGJSAOO-UHFFFAOYSA-N
XLogP3.41
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 53.41
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-[5-fluoro-7-[4-[3-(2-methoxyphenyl)propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309791
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-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310307
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-[(2-pyridin-2-yloxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309851
2-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperidin-1-yl]methyl]-4-fluorobenzonitrile
CID 169310560
3-[5-fluoro-3-oxo-7-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309753
3-[5-fluoro-7-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310809
3-(7-cyclopentyl-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146547459
3-[5-fluoro-7-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310597
3-[5-fluoro-7-[1-(isoquinolin-8-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310866
N-[6-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperidin-1-yl]heptyl]-2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 167117442

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-7-[1-[3-(2-methoxyphenyl)propyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-fluoro-7-[1-[3-(2-methoxyphenyl)propyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169309691) is 3-[5-fluoro-7-[1-[3-(2-methoxyphenyl)propyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-fluoro-7-[1-[3-(2-methoxyphenyl)propyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-fluoro-7-[1-[3-(2-methoxyphenyl)propyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1ccccc1CCCN1CCC(c2cc(F)cc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of 3-[5-fluoro-7-[1-[3-(2-methoxyphenyl)propyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is CINXZDZDGJSAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O4/c1-36-25-7-3-2-5-19(25)6-4-12-31-13-10-18(11-14-31)21-15-20(29)16-22-23(21)17-32(28(22)35)24-8-9-26(33)30-27(24)34/h2-3,5,7,15-16,18,24H,4,6,8-14,17H2,1H3,(H,30,33,34).
What are the key properties of 3-[5-fluoro-7-[1-[3-(2-methoxyphenyl)propyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-fluoro-7-[1-[3-(2-methoxyphenyl)propyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 493.58 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-7-[1-[3-(2-methoxyphenyl)propyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169309691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).