5-[[(1R,2S)-2-(3,3-dimethylbutylamino)cyclohexyl]methyl]-4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C27H38FN3O2 — CID 170208678

IUPAC5-[[(1R,2S)-2-(3,3-dimethylbutylamino)cyclohexyl]methyl]-4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(ccc(C[C@H]4CCCC[C@@H]4NCCC(C)(C)C)c3F)C2=O)C(=O)N1
InChIInChI=1S/C27H38FN3O2/c1-17-9-12-23(25(32)30-17)31-16-21-20(26(31)33)11-10-19(24(21)28)15-18-7-5-6-8-22(18)29-14-13-27(2,3)4/h10-11,18,22-23,29H,1,5-9,12-16H2,2-4H3,(H,30,32)/t18-,22+,23?/m1/s1
InChIKeyKDFWXJLBTCPTAB-QLJVCMTQSA-N
MW455.62 g/mol
LogP4.70
Rot. Bonds6

About 5-[[(1R,2S)-2-(3,3-dimethylbutylamino)cyclohexyl]methyl]-4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

5-[[(1R,2S)-2-(3,3-dimethylbutylamino)cyclohexyl]methyl]-4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 170208678) has the molecular formula C27H38FN3O2 and a molecular weight of 455.62 g/mol. Its IUPAC name is 5-[[(1R,2S)-2-(3,3-dimethylbutylamino)cyclohexyl]methyl]-4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[[(1R,2S)-2-(3,3-dimethylbutylamino)cyclohexyl]methyl]-4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
PubChem CID170208678
Molecular FormulaC27H38FN3O2
Molecular Weight455.62 g/mol
Exact Mass455.29
IUPAC Name5-[[(1R,2S)-2-(3,3-dimethylbutylamino)cyclohexyl]methyl]-4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(ccc(C[C@H]4CCCC[C@@H]4NCCC(C)(C)C)c3F)C2=O)C(=O)N1
InChIInChI=1S/C27H38FN3O2/c1-17-9-12-23(25(32)30-17)31-16-21-20(26(31)33)11-10-19(24(21)28)15-18-7-5-6-8-22(18)29-14-13-27(2,3)4/h10-11,18,22-23,29H,1,5-9,12-16H2,2-4H3,(H,30,32)/t18-,22+,23?/m1/s1
InChIKeyKDFWXJLBTCPTAB-QLJVCMTQSA-N
XLogP4.70
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[[(1R,2S)-2-(3,3-dimethylbutylamino)cyclohexyl]methyl]-4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one with MolForge

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Related Compounds

3-[6-[[(1R,2S)-2-(3,3-dimethylbutylamino)cyclohexyl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169067855
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
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
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
4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(2R,3S)-3-[[(3R)-oxolan-3-yl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one
CID 170209198
5-[[(2R,3S)-3-[(4,4-difluorocyclohexyl)amino]oxan-2-yl]methyl]-4-fluoro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one
CID 169190653
4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(2R,3S)-3-[[(1S)-1-(oxan-4-yl)ethyl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one
CID 170209193
5-[[(2R,3S)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]oxan-2-yl]methyl]-4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 170209211
5-[(1R,2R)-2-[(3-hydroxy-3-methylbutyl)amino]cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 153245795
5-tert-butyl-4-chloro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one
CID 158005992
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-(oxetan-3-ylamino)cyclohexyl]methyl]-3H-isoindol-1-one
CID 170208851
5-[[(1R,2S)-2-[(3,3-dimethylcyclobutyl)amino]cyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 170208723

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2S)-2-(3,3-dimethylbutylamino)cyclohexyl]methyl]-4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 5-[[(1R,2S)-2-(3,3-dimethylbutylamino)cyclohexyl]methyl]-4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 170208678) is 5-[[(1R,2S)-2-(3,3-dimethylbutylamino)cyclohexyl]methyl]-4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 5-[[(1R,2S)-2-(3,3-dimethylbutylamino)cyclohexyl]methyl]-4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 5-[[(1R,2S)-2-(3,3-dimethylbutylamino)cyclohexyl]methyl]-4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3c(ccc(C[C@H]4CCCC[C@@H]4NCCC(C)(C)C)c3F)C2=O)C(=O)N1.
What is the InChIKey of 5-[[(1R,2S)-2-(3,3-dimethylbutylamino)cyclohexyl]methyl]-4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The InChIKey is KDFWXJLBTCPTAB-QLJVCMTQSA-N. The full InChI is InChI=1S/C27H38FN3O2/c1-17-9-12-23(25(32)30-17)31-16-21-20(26(31)33)11-10-19(24(21)28)15-18-7-5-6-8-22(18)29-14-13-27(2,3)4/h10-11,18,22-23,29H,1,5-9,12-16H2,2-4H3,(H,30,32)/t18-,22+,23?/m1/s1.
What are the key properties of 5-[[(1R,2S)-2-(3,3-dimethylbutylamino)cyclohexyl]methyl]-4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
5-[[(1R,2S)-2-(3,3-dimethylbutylamino)cyclohexyl]methyl]-4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 455.62 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2S)-2-(3,3-dimethylbutylamino)cyclohexyl]methyl]-4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 170208678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).