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

C21H26F2N4O3 — CID 167721807

IUPAC3-[7-[[(1-amino-4,4-difluorocyclohexyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNC1(CNCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CCC(F)(F)CC1
InChIInChI=1S/C21H26F2N4O3/c22-21(23)8-6-20(24,7-9-21)12-25-10-13-2-1-3-14-15(13)11-27(19(14)30)16-4-5-17(28)26-18(16)29/h1-3,16,25H,4-12,24H2,(H,26,28,29)
InChIKeyYIBWGJAYHBHGDA-UHFFFAOYSA-N
MW420.46 g/mol
LogP1.44
Rot. Bonds5

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

3-[7-[[(1-amino-4,4-difluorocyclohexyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167721807) has the molecular formula C21H26F2N4O3 and a molecular weight of 420.46 g/mol. Its IUPAC name is 3-[7-[[(1-amino-4,4-difluorocyclohexyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[(1-amino-4,4-difluorocyclohexyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167721807
Molecular FormulaC21H26F2N4O3
Molecular Weight420.46 g/mol
Exact Mass420.20
IUPAC Name3-[7-[[(1-amino-4,4-difluorocyclohexyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNC1(CNCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CCC(F)(F)CC1
InChIInChI=1S/C21H26F2N4O3/c22-21(23)8-6-20(24,7-9-21)12-25-10-13-2-1-3-14-15(13)11-27(19(14)30)16-4-5-17(28)26-18(16)29/h1-3,16,25H,4-12,24H2,(H,26,28,29)
InChIKeyYIBWGJAYHBHGDA-UHFFFAOYSA-N
XLogP1.44
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-[7-[[(3-amino-2,2-difluoropropyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715676
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[7-[[[(1S,3R)-3-(aminomethyl)-3-fluorocyclopentyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732876
3-[7-[[(5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740982
3-[7-[[3-(1-aminocyclobutyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742572
3-[7-[[(2-amino-2-methylbutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722046
3-[7-[[(4-amino-2-methylidenebutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731522
3-[7-[[[(2S)-2-(methylamino)propyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742117
3-[7-[[[(1R,2R)-2-aminocyclopropyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721287
3-[7-[[(4,4-difluoropyrrolidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730335
3-[7-[[(3,3-difluoropiperidin-4-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725478
3-[7-[[2-(2-methylazetidin-2-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740199

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[(1-amino-4,4-difluorocyclohexyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[(1-amino-4,4-difluorocyclohexyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167721807) is 3-[7-[[(1-amino-4,4-difluorocyclohexyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[(1-amino-4,4-difluorocyclohexyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[(1-amino-4,4-difluorocyclohexyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NC1(CNCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CCC(F)(F)CC1.
What is the InChIKey of 3-[7-[[(1-amino-4,4-difluorocyclohexyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is YIBWGJAYHBHGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O3/c22-21(23)8-6-20(24,7-9-21)12-25-10-13-2-1-3-14-15(13)11-27(19(14)30)16-4-5-17(28)26-18(16)29/h1-3,16,25H,4-12,24H2,(H,26,28,29).
What are the key properties of 3-[7-[[(1-amino-4,4-difluorocyclohexyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[(1-amino-4,4-difluorocyclohexyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 420.46 g/mol, XLogP of 1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[(1-amino-4,4-difluorocyclohexyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167721807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).