3-[5-[[[1-(aminomethyl)-3,3-difluorocyclobutyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C20H24F2N4O3 — CID 167739613

IUPAC3-[5-[[[1-(aminomethyl)-3,3-difluorocyclobutyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNCC1(CNCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)CC(F)(F)C1
InChIInChI=1S/C20H24F2N4O3/c21-20(22)8-19(9-20,10-23)11-24-6-12-1-2-13-7-26(18(29)14(13)5-12)15-3-4-16(27)25-17(15)28/h1-2,5,15,24H,3-4,6-11,23H2,(H,25,27,28)
InChIKeyXQEQTQUKWVUKEG-UHFFFAOYSA-N
MW406.43 g/mol
LogP0.91
Rot. Bonds6

About 3-[5-[[[1-(aminomethyl)-3,3-difluorocyclobutyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[[[1-(aminomethyl)-3,3-difluorocyclobutyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167739613) has the molecular formula C20H24F2N4O3 and a molecular weight of 406.43 g/mol. Its IUPAC name is 3-[5-[[[1-(aminomethyl)-3,3-difluorocyclobutyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[[1-(aminomethyl)-3,3-difluorocyclobutyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167739613
Molecular FormulaC20H24F2N4O3
Molecular Weight406.43 g/mol
Exact Mass406.18
IUPAC Name3-[5-[[[1-(aminomethyl)-3,3-difluorocyclobutyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNCC1(CNCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)CC(F)(F)C1
InChIInChI=1S/C20H24F2N4O3/c21-20(22)8-19(9-20,10-23)11-24-6-12-1-2-13-7-26(18(29)14(13)5-12)15-3-4-16(27)25-17(15)28/h1-2,5,15,24H,3-4,6-11,23H2,(H,25,27,28)
InChIKeyXQEQTQUKWVUKEG-UHFFFAOYSA-N
XLogP0.91
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 50.91
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-[5-[[(1-aminocycloheptyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725922
3-[5-[[[4-(2-aminopropyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723315
3-[5-[[(1-aminocyclohexyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725102
3-[5-[[(3-amino-1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714766
3-[5-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118647025
3-[5-[[[(2S)-2-aminobutyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730010
3-[5-[(2-aminobutylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718983
3-[5-[[[(1R,4S)-4-aminocyclopent-2-en-1-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741464
3-[5-[[(5,5-difluoroazepan-4-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715322
3-[5-[[[(2S)-2-amino-2-cyclopropylethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736708
3-[5-[[(2-amino-1-cyclopropylethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727087
3-[5-[(azepan-4-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715327

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[[1-(aminomethyl)-3,3-difluorocyclobutyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[[1-(aminomethyl)-3,3-difluorocyclobutyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167739613) is 3-[5-[[[1-(aminomethyl)-3,3-difluorocyclobutyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[[1-(aminomethyl)-3,3-difluorocyclobutyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[[1-(aminomethyl)-3,3-difluorocyclobutyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NCC1(CNCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)CC(F)(F)C1.
What is the InChIKey of 3-[5-[[[1-(aminomethyl)-3,3-difluorocyclobutyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is XQEQTQUKWVUKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O3/c21-20(22)8-19(9-20,10-23)11-24-6-12-1-2-13-7-26(18(29)14(13)5-12)15-3-4-16(27)25-17(15)28/h1-2,5,15,24H,3-4,6-11,23H2,(H,25,27,28).
What are the key properties of 3-[5-[[[1-(aminomethyl)-3,3-difluorocyclobutyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[[[1-(aminomethyl)-3,3-difluorocyclobutyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 406.43 g/mol, XLogP of 0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[[1-(aminomethyl)-3,3-difluorocyclobutyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167739613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).