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

C28H36FN3O3 — CID 169067856

IUPAC3-[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
SMILESO=C1CCC(N2Cc3c(ccc(C[C@H]4CCCC[C@@H]4NC4CC5CCCC5C4)c3F)C2=O)C(=O)N1
InChIInChI=1S/C28H36FN3O3/c29-26-19(8-9-21-22(26)15-32(28(21)35)24-10-11-25(33)31-27(24)34)12-18-4-1-2-7-23(18)30-20-13-16-5-3-6-17(16)14-20/h8-9,16-18,20,23-24,30H,1-7,10-15H2,(H,31,33,34)/t16?,17?,18-,20?,23+,24?/m1/s1
InChIKeyXDTPIFMNSVCVKE-KJEVGKFHSA-N
MW481.61 g/mol
LogP3.86
Rot. Bonds5

About 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

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 (PubChem CID 169067856) has the molecular formula C28H36FN3O3 and a molecular weight of 481.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID169067856
Molecular FormulaC28H36FN3O3
Molecular Weight481.61 g/mol
Exact Mass481.27
IUPAC Name3-[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
SMILESO=C1CCC(N2Cc3c(ccc(C[C@H]4CCCC[C@@H]4NC4CC5CCCC5C4)c3F)C2=O)C(=O)N1
InChIInChI=1S/C28H36FN3O3/c29-26-19(8-9-21-22(26)15-32(28(21)35)24-10-11-25(33)31-27(24)34)12-18-4-1-2-7-23(18)30-20-13-16-5-3-6-17(16)14-20/h8-9,16-18,20,23-24,30H,1-7,10-15H2,(H,31,33,34)/t16?,17?,18-,20?,23+,24?/m1/s1
InChIKeyXDTPIFMNSVCVKE-KJEVGKFHSA-N
XLogP3.86
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

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-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]acetic acid
CID 176908233
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
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-[[(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-[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
3-[6-[(1S,2S)-2-[(4,4-difluorocyclohexyl)amino]cyclohexyl]oxy-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170216381
3-[6-[[(1R,2S)-2-[(4-iodocyclohexyl)amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170227411
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
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-[7-fluoro-6-[methyl-[(1S)-2-(methylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166865134

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCC(N2Cc3c(ccc(C[C@H]4CCCC[C@@H]4NC4CC5CCCC5C4)c3F)C2=O)C(=O)N1.
What is the InChIKey of 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?
The InChIKey is XDTPIFMNSVCVKE-KJEVGKFHSA-N. The full InChI is InChI=1S/C28H36FN3O3/c29-26-19(8-9-21-22(26)15-32(28(21)35)24-10-11-25(33)31-27(24)34)12-18-4-1-2-7-23(18)30-20-13-16-5-3-6-17(16)14-20/h8-9,16-18,20,23-24,30H,1-7,10-15H2,(H,31,33,34)/t16?,17?,18-,20?,23+,24?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 481.61 g/mol, XLogP of 3.86, 5 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-(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 is sourced from PubChem (CID 169067856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).