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

C19H22F2N4O3 — CID 167730335

IUPAC3-[7-[[(4,4-difluoropyrrolidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CNCC4CNCC4(F)F)cccc3C2=O)C(=O)N1
InChIInChI=1S/C19H22F2N4O3/c20-19(21)10-23-8-12(19)7-22-6-11-2-1-3-13-14(11)9-25(18(13)28)15-4-5-16(26)24-17(15)27/h1-3,12,15,22-23H,4-10H2,(H,24,26,27)
InChIKeyFRYCDCKELQWDDA-UHFFFAOYSA-N
MW392.41 g/mol
LogP0.39
Rot. Bonds5

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

3-[7-[[(4,4-difluoropyrrolidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167730335) has the molecular formula C19H22F2N4O3 and a molecular weight of 392.41 g/mol. Its IUPAC name is 3-[7-[[(4,4-difluoropyrrolidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[(4,4-difluoropyrrolidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167730335
Molecular FormulaC19H22F2N4O3
Molecular Weight392.41 g/mol
Exact Mass392.17
IUPAC Name3-[7-[[(4,4-difluoropyrrolidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CNCC4CNCC4(F)F)cccc3C2=O)C(=O)N1
InChIInChI=1S/C19H22F2N4O3/c20-19(21)10-23-8-12(19)7-22-6-11-2-1-3-13-14(11)9-25(18(13)28)15-4-5-16(26)24-17(15)27/h1-3,12,15,22-23H,4-10H2,(H,24,26,27)
InChIKeyFRYCDCKELQWDDA-UHFFFAOYSA-N
XLogP0.39
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[7-[[(3,3-difluoropiperidin-4-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725478
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[7-[(2-oxa-8-azaspiro[4.5]decan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715873
3-[7-[[2-(azetidin-3-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742706
3-[7-[[(4-methylpiperidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714315
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-[(2-azabicyclo[3.1.0]hexan-4-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729902
3-[7-[[[4-(methylamino)cyclohexyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717160
3-[7-[[[(1S,3R)-3-(aminomethyl)-3-fluorocyclopentyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732876
3-[7-[(7-oxa-2-azaspiro[3.5]nonan-3-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740671
3-[7-[[(5,5-dimethylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731592
3-[7-[[(1-amino-4,4-difluorocyclohexyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721807

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[(4,4-difluoropyrrolidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[(4,4-difluoropyrrolidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167730335) is 3-[7-[[(4,4-difluoropyrrolidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[(4,4-difluoropyrrolidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[(4,4-difluoropyrrolidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(CNCC4CNCC4(F)F)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[[(4,4-difluoropyrrolidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is FRYCDCKELQWDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4O3/c20-19(21)10-23-8-12(19)7-22-6-11-2-1-3-13-14(11)9-25(18(13)28)15-4-5-16(26)24-17(15)27/h1-3,12,15,22-23H,4-10H2,(H,24,26,27).
What are the key properties of 3-[7-[[(4,4-difluoropyrrolidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[(4,4-difluoropyrrolidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 392.41 g/mol, XLogP of 0.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[(4,4-difluoropyrrolidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167730335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).