3-[6-[[(1R,2S)-2-(3,3-dimethylbutylamino)cyclohexyl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C26H36FN3O3 — CID 169067855

IUPAC3-[6-[[(1R,2S)-2-(3,3-dimethylbutylamino)cyclohexyl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(C)(C)CCN[C@H]1CCCC[C@@H]1Cc1ccc2c(c1F)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C26H36FN3O3/c1-26(2,3)12-13-28-20-7-5-4-6-16(20)14-17-8-9-18-19(23(17)27)15-30(25(18)33)21-10-11-22(31)29-24(21)32/h8-9,16,20-21,28H,4-7,10-15H2,1-3H3,(H,29,31,32)/t16-,20+,21?/m1/s1
InChIKeyDOMIAPGWWLIZJU-DPVFXHEMSA-N
MW457.59 g/mol
LogP3.71
Rot. Bonds6

About 3-[6-[[(1R,2S)-2-(3,3-dimethylbutylamino)cyclohexyl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[(1R,2S)-2-(3,3-dimethylbutylamino)cyclohexyl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169067855) has the molecular formula C26H36FN3O3 and a molecular weight of 457.59 g/mol. Its IUPAC name is 3-[6-[[(1R,2S)-2-(3,3-dimethylbutylamino)cyclohexyl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[(1R,2S)-2-(3,3-dimethylbutylamino)cyclohexyl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169067855
Molecular FormulaC26H36FN3O3
Molecular Weight457.59 g/mol
Exact Mass457.27
IUPAC Name3-[6-[[(1R,2S)-2-(3,3-dimethylbutylamino)cyclohexyl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(C)(C)CCN[C@H]1CCCC[C@@H]1Cc1ccc2c(c1F)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C26H36FN3O3/c1-26(2,3)12-13-28-20-7-5-4-6-16(20)14-17-8-9-18-19(23(17)27)15-30(25(18)33)21-10-11-22(31)29-24(21)32/h8-9,16,20-21,28H,4-7,10-15H2,1-3H3,(H,29,31,32)/t16-,20+,21?/m1/s1
InChIKeyDOMIAPGWWLIZJU-DPVFXHEMSA-N
XLogP3.71
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[(1R,2S)-2-(3,3-dimethylbutylamino)cyclohexyl]methyl]-4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 170208678
3-[6-[[(1R,2S)-2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylamino)cyclohexyl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169067856
2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]acetic acid
CID 176908233
3-[6-[[(2R)-3-[(4,4-difluorocyclohexyl)methylamino]oxan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169190989
3-[7-fluoro-6-[methyl-[(1S)-2-(methylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166865134
N-butan-2-ylcyclohexanamine;3-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 169190602
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[(4,4,4-trifluoro-3,3-dimethylbutyl)amino]cyclohexyl]methyl]-3H-isoindol-1-one
CID 170208721
3-[7-[[[(1S,2R)-2-aminocycloheptyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735377
4-fluoro-5-[[(2R,3S)-3-[(4-fluoro-4-methylcyclohexyl)amino]oxan-2-yl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 170208793
(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
4-cyclopropyl-N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]benzamide
CID 177262442
4-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]benzamide
CID 177262387

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1R,2S)-2-(3,3-dimethylbutylamino)cyclohexyl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[(1R,2S)-2-(3,3-dimethylbutylamino)cyclohexyl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169067855) is 3-[6-[[(1R,2S)-2-(3,3-dimethylbutylamino)cyclohexyl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[(1R,2S)-2-(3,3-dimethylbutylamino)cyclohexyl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[(1R,2S)-2-(3,3-dimethylbutylamino)cyclohexyl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)(C)CCN[C@H]1CCCC[C@@H]1Cc1ccc2c(c1F)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[6-[[(1R,2S)-2-(3,3-dimethylbutylamino)cyclohexyl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is DOMIAPGWWLIZJU-DPVFXHEMSA-N. The full InChI is InChI=1S/C26H36FN3O3/c1-26(2,3)12-13-28-20-7-5-4-6-16(20)14-17-8-9-18-19(23(17)27)15-30(25(18)33)21-10-11-22(31)29-24(21)32/h8-9,16,20-21,28H,4-7,10-15H2,1-3H3,(H,29,31,32)/t16-,20+,21?/m1/s1.
What are the key properties of 3-[6-[[(1R,2S)-2-(3,3-dimethylbutylamino)cyclohexyl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[(1R,2S)-2-(3,3-dimethylbutylamino)cyclohexyl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 457.59 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1R,2S)-2-(3,3-dimethylbutylamino)cyclohexyl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169067855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).