3-[6-[[(2R)-3-[(4,4-difluorocyclohexyl)methylamino]oxan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C26H32F3N3O4 — CID 169190989

IUPAC3-[6-[[(2R)-3-[(4,4-difluorocyclohexyl)methylamino]oxan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(ccc(C[C@H]4OCCCC4NCC4CCC(F)(F)CC4)c3F)C2=O)C(=O)N1
InChIInChI=1S/C26H32F3N3O4/c27-23-16(3-4-17-18(23)14-32(25(17)35)20-5-6-22(33)31-24(20)34)12-21-19(2-1-11-36-21)30-13-15-7-9-26(28,29)10-8-15/h3-4,15,19-21,30H,1-2,5-14H2,(H,31,33,34)/t19?,20?,21-/m1/s1
InChIKeyXRRLKGAXUQIZHM-XVAXZDLZSA-N
MW507.55 g/mol
LogP3.09
Rot. Bonds6

About 3-[6-[[(2R)-3-[(4,4-difluorocyclohexyl)methylamino]oxan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[(2R)-3-[(4,4-difluorocyclohexyl)methylamino]oxan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169190989) has the molecular formula C26H32F3N3O4 and a molecular weight of 507.55 g/mol. Its IUPAC name is 3-[6-[[(2R)-3-[(4,4-difluorocyclohexyl)methylamino]oxan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[(2R)-3-[(4,4-difluorocyclohexyl)methylamino]oxan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169190989
Molecular FormulaC26H32F3N3O4
Molecular Weight507.55 g/mol
Exact Mass507.23
IUPAC Name3-[6-[[(2R)-3-[(4,4-difluorocyclohexyl)methylamino]oxan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(ccc(C[C@H]4OCCCC4NCC4CCC(F)(F)CC4)c3F)C2=O)C(=O)N1
InChIInChI=1S/C26H32F3N3O4/c27-23-16(3-4-17-18(23)14-32(25(17)35)20-5-6-22(33)31-24(20)34)12-21-19(2-1-11-36-21)30-13-15-7-9-26(28,29)10-8-15/h3-4,15,19-21,30H,1-2,5-14H2,(H,31,33,34)/t19?,20?,21-/m1/s1
InChIKeyXRRLKGAXUQIZHM-XVAXZDLZSA-N
XLogP3.09
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[6-[[(2R)-3-[(4,4-difluorocyclohexyl)methylamino]oxan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

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-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
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
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
(3R)-3-[5-[[(2R,3S)-3-[(4,4-difluorocyclohexyl)amino]oxan-2-yl]methyl]-4-fluoro-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 169191054
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-(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
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
3-[6-[(1S,2S)-2-[(4,4-difluorocyclohexyl)methylamino]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300403
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
N-butan-2-ylcyclohexanamine;3-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 169190602

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(2R)-3-[(4,4-difluorocyclohexyl)methylamino]oxan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 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) is 3-[6-[[(2R)-3-[(4,4-difluorocyclohexyl)methylamino]oxan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[(2R)-3-[(4,4-difluorocyclohexyl)methylamino]oxan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[(2R)-3-[(4,4-difluorocyclohexyl)methylamino]oxan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(ccc(C[C@H]4OCCCC4NCC4CCC(F)(F)CC4)c3F)C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[[(2R)-3-[(4,4-difluorocyclohexyl)methylamino]oxan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is XRRLKGAXUQIZHM-XVAXZDLZSA-N. The full InChI is InChI=1S/C26H32F3N3O4/c27-23-16(3-4-17-18(23)14-32(25(17)35)20-5-6-22(33)31-24(20)34)12-21-19(2-1-11-36-21)30-13-15-7-9-26(28,29)10-8-15/h3-4,15,19-21,30H,1-2,5-14H2,(H,31,33,34)/t19?,20?,21-/m1/s1.
What are the key properties of 3-[6-[[(2R)-3-[(4,4-difluorocyclohexyl)methylamino]oxan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[(2R)-3-[(4,4-difluorocyclohexyl)methylamino]oxan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 507.55 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(2R)-3-[(4,4-difluorocyclohexyl)methylamino]oxan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169190989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).