3-[6-[[(1S,6S)-6-(cyclohexylamino)-3-fluorocyclohex-2-en-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C26H32FN3O3 — CID 169067762

IUPAC3-[6-[[(1S,6S)-6-(cyclohexylamino)-3-fluorocyclohex-2-en-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(C[C@H]4C=C(F)CC[C@@H]4NC4CCCCC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C26H32FN3O3/c27-19-7-9-22(28-20-4-2-1-3-5-20)17(14-19)12-16-6-8-21-18(13-16)15-30(26(21)33)23-10-11-24(31)29-25(23)32/h6,8,13-14,17,20,22-23,28H,1-5,7,9-12,15H2,(H,29,31,32)/t17-,22-,23?/m0/s1
InChIKeyXXCHMUOTSUBJNR-QPTFRZOZSA-N
MW453.56 g/mol
LogP3.54
Rot. Bonds5

About 3-[6-[[(1S,6S)-6-(cyclohexylamino)-3-fluorocyclohex-2-en-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[(1S,6S)-6-(cyclohexylamino)-3-fluorocyclohex-2-en-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169067762) has the molecular formula C26H32FN3O3 and a molecular weight of 453.56 g/mol. Its IUPAC name is 3-[6-[[(1S,6S)-6-(cyclohexylamino)-3-fluorocyclohex-2-en-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[(1S,6S)-6-(cyclohexylamino)-3-fluorocyclohex-2-en-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169067762
Molecular FormulaC26H32FN3O3
Molecular Weight453.56 g/mol
Exact Mass453.24
IUPAC Name3-[6-[[(1S,6S)-6-(cyclohexylamino)-3-fluorocyclohex-2-en-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(C[C@H]4C=C(F)CC[C@@H]4NC4CCCCC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C26H32FN3O3/c27-19-7-9-22(28-20-4-2-1-3-5-20)17(14-19)12-16-6-8-21-18(13-16)15-30(26(21)33)23-10-11-24(31)29-25(23)32/h6,8,13-14,17,20,22-23,28H,1-5,7,9-12,15H2,(H,29,31,32)/t17-,22-,23?/m0/s1
InChIKeyXXCHMUOTSUBJNR-QPTFRZOZSA-N
XLogP3.54
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[6-[[(1S,6S)-6-(cyclohexylamino)-3-fluorocyclohex-2-en-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[6-[[(1R,2S)-2-[(4-iodocyclohexyl)amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170227411
3-[6-[[(1R,2S)-2-[(2,2-difluorospiro[2.5]octan-6-yl)amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169067999
3-[6-[[(1R,2S)-2-[[(3aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169190895
3-[6-[[(1R,2S)-2-[[(1R)-3,3-dimethylcyclohexyl]amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169190674
3-[3-oxo-6-[[(1R,2S)-2-(oxolan-3-ylamino)cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169067788
3-[6-[[(1R)-2-(8-oxabicyclo[3.2.1]octan-3-ylamino)cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169190985
(3S)-3-[6-[[(1R,2S)-2-aminocyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170412602
3-[3-oxo-6-[[(2R,3S)-3-[[4-(trifluoromethyl)cyclohexyl]amino]oxan-2-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169080913
3-[3-oxo-6-[[(1R,2S)-2-[[(6R)-4,5,6,7-tetrahydro-1H-indazol-6-yl]amino]cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169190600
3-[6-[[(1R,2S)-2-[(3,3-difluorocyclobutyl)methylamino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169068026
N-cyclohexyl-1-oxothian-4-amine;ethane;3-(6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 169190900
3-[6-[[4-(methylamino)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734657

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1S,6S)-6-(cyclohexylamino)-3-fluorocyclohex-2-en-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[(1S,6S)-6-(cyclohexylamino)-3-fluorocyclohex-2-en-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169067762) is 3-[6-[[(1S,6S)-6-(cyclohexylamino)-3-fluorocyclohex-2-en-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[(1S,6S)-6-(cyclohexylamino)-3-fluorocyclohex-2-en-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[(1S,6S)-6-(cyclohexylamino)-3-fluorocyclohex-2-en-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C[C@H]4C=C(F)CC[C@@H]4NC4CCCCC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[[(1S,6S)-6-(cyclohexylamino)-3-fluorocyclohex-2-en-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is XXCHMUOTSUBJNR-QPTFRZOZSA-N. The full InChI is InChI=1S/C26H32FN3O3/c27-19-7-9-22(28-20-4-2-1-3-5-20)17(14-19)12-16-6-8-21-18(13-16)15-30(26(21)33)23-10-11-24(31)29-25(23)32/h6,8,13-14,17,20,22-23,28H,1-5,7,9-12,15H2,(H,29,31,32)/t17-,22-,23?/m0/s1.
What are the key properties of 3-[6-[[(1S,6S)-6-(cyclohexylamino)-3-fluorocyclohex-2-en-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[(1S,6S)-6-(cyclohexylamino)-3-fluorocyclohex-2-en-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 453.56 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1S,6S)-6-(cyclohexylamino)-3-fluorocyclohex-2-en-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169067762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).