3-[6-[4-[4-(2,2-dimethoxyethyl)cyclohexyl]oxypiperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C28H38FN3O6 — CID 171641747

IUPAC3-[6-[4-[4-(2,2-dimethoxyethyl)cyclohexyl]oxypiperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOC(CC1CCC(OC2CCN(c3ccc4c(c3F)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1)OC
InChIInChI=1S/C28H38FN3O6/c1-36-25(37-2)15-17-3-5-18(6-4-17)38-19-11-13-31(14-12-19)22-8-7-20-21(26(22)29)16-32(28(20)35)23-9-10-24(33)30-27(23)34/h7-8,17-19,23,25H,3-6,9-16H2,1-2H3,(H,30,33,34)
InChIKeyVRXFRZIDPVJGCB-UHFFFAOYSA-N
MW531.63 g/mol
LogP3.14
Rot. Bonds8

About 3-[6-[4-[4-(2,2-dimethoxyethyl)cyclohexyl]oxypiperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[4-(2,2-dimethoxyethyl)cyclohexyl]oxypiperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171641747) has the molecular formula C28H38FN3O6 and a molecular weight of 531.63 g/mol. Its IUPAC name is 3-[6-[4-[4-(2,2-dimethoxyethyl)cyclohexyl]oxypiperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[4-(2,2-dimethoxyethyl)cyclohexyl]oxypiperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID171641747
Molecular FormulaC28H38FN3O6
Molecular Weight531.63 g/mol
Exact Mass531.27
IUPAC Name3-[6-[4-[4-(2,2-dimethoxyethyl)cyclohexyl]oxypiperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOC(CC1CCC(OC2CCN(c3ccc4c(c3F)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1)OC
InChIInChI=1S/C28H38FN3O6/c1-36-25(37-2)15-17-3-5-18(6-4-17)38-19-11-13-31(14-12-19)22-8-7-20-21(26(22)29)16-32(28(20)35)23-9-10-24(33)30-27(23)34/h7-8,17-19,23,25H,3-6,9-16H2,1-2H3,(H,30,33,34)
InChIKeyVRXFRZIDPVJGCB-UHFFFAOYSA-N
XLogP3.14
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[6-(4-cyclohexyloxypiperidin-1-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171641390
tert-butyl (3R)-3-[[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]oxycyclohexyl]methyl]piperazin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 171641783
3-[7-fluoro-6-[4-[(4-fluoropiperidin-4-yl)methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165137576
tert-butyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-4-yl]acetate
CID 176695323
(3S)-3-[6-(4-tert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841571
3-[6-(4-cyclobutyl-3-methylpiperazin-1-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171847110
3-[7-fluoro-6-[4-[4-[[4-[6-methyl-4-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]methyl]cyclohexyl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165136773
3-[6-[4-(dimethoxymethyl)piperidin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165138113
3-[6-[4-[[(4R)-2,2-dimethyl-4-[1-[6-[5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-yl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;molecular hydrogen
CID 171080296
2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]acetic acid
CID 176908233
5-[4-[[4-(2,2-dimethoxyethyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 156866654
3-[7-fluoro-3-oxo-6-[1-(3-piperidin-4-yloxycyclobutyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166077348

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[4-(2,2-dimethoxyethyl)cyclohexyl]oxypiperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-[4-(2,2-dimethoxyethyl)cyclohexyl]oxypiperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171641747) is 3-[6-[4-[4-(2,2-dimethoxyethyl)cyclohexyl]oxypiperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-[4-(2,2-dimethoxyethyl)cyclohexyl]oxypiperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-[4-(2,2-dimethoxyethyl)cyclohexyl]oxypiperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COC(CC1CCC(OC2CCN(c3ccc4c(c3F)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1)OC.
What is the InChIKey of 3-[6-[4-[4-(2,2-dimethoxyethyl)cyclohexyl]oxypiperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is VRXFRZIDPVJGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN3O6/c1-36-25(37-2)15-17-3-5-18(6-4-17)38-19-11-13-31(14-12-19)22-8-7-20-21(26(22)29)16-32(28(20)35)23-9-10-24(33)30-27(23)34/h7-8,17-19,23,25H,3-6,9-16H2,1-2H3,(H,30,33,34).
What are the key properties of 3-[6-[4-[4-(2,2-dimethoxyethyl)cyclohexyl]oxypiperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-[4-(2,2-dimethoxyethyl)cyclohexyl]oxypiperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 531.63 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[4-(2,2-dimethoxyethyl)cyclohexyl]oxypiperidin-1-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171641747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).