3-[5-[[(5,5-difluoroazepan-4-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H26F2N4O3 — CID 167715322

IUPAC3-[5-[[(5,5-difluoroazepan-4-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(CNCC4CCNCCC4(F)F)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H26F2N4O3/c22-21(23)6-8-24-7-5-15(21)11-25-10-13-1-2-14-12-27(20(30)16(14)9-13)17-3-4-18(28)26-19(17)29/h1-2,9,15,17,24-25H,3-8,10-12H2,(H,26,28,29)
InChIKeyPYSAMLOMJCZPNG-UHFFFAOYSA-N
MW420.46 g/mol
LogP1.17
Rot. Bonds5

About 3-[5-[[(5,5-difluoroazepan-4-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[[(5,5-difluoroazepan-4-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167715322) has the molecular formula C21H26F2N4O3 and a molecular weight of 420.46 g/mol. Its IUPAC name is 3-[5-[[(5,5-difluoroazepan-4-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[(5,5-difluoroazepan-4-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167715322
Molecular FormulaC21H26F2N4O3
Molecular Weight420.46 g/mol
Exact Mass420.20
IUPAC Name3-[5-[[(5,5-difluoroazepan-4-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(CNCC4CCNCCC4(F)F)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H26F2N4O3/c22-21(23)6-8-24-7-5-15(21)11-25-10-13-1-2-14-12-27(20(30)16(14)9-13)17-3-4-18(28)26-19(17)29/h1-2,9,15,17,24-25H,3-8,10-12H2,(H,26,28,29)
InChIKeyPYSAMLOMJCZPNG-UHFFFAOYSA-N
XLogP1.17
TPSA90.54 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 ≤ 51.17
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-[5-[(3-azaspiro[5.5]undecan-9-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730885
3-[5-[(azepan-4-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715327
3-[5-[[(4-methylpiperidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722415
3-[6-[(8-azaspiro[4.5]decan-4-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714468
3-[5-[[(4-ethylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741296
3-[3-oxo-5-[(2-piperidin-4-ylideneethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738000
3-[5-[[[1-(aminomethyl)-3,3-difluorocyclobutyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739613
3-[5-[[[4-(methoxymethyl)piperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739168
(2,2-difluorocyclobutyl)methyl N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate
CID 170268583
3-[5-[(6-oxa-2-azaspiro[3.5]nonan-7-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742758
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-[(1-oxa-8-azaspiro[4.5]decan-3-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717311

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(5,5-difluoroazepan-4-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[(5,5-difluoroazepan-4-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167715322) is 3-[5-[[(5,5-difluoroazepan-4-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[(5,5-difluoroazepan-4-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[(5,5-difluoroazepan-4-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(CNCC4CCNCCC4(F)F)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[5-[[(5,5-difluoroazepan-4-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is PYSAMLOMJCZPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O3/c22-21(23)6-8-24-7-5-15(21)11-25-10-13-1-2-14-12-27(20(30)16(14)9-13)17-3-4-18(28)26-19(17)29/h1-2,9,15,17,24-25H,3-8,10-12H2,(H,26,28,29).
What are the key properties of 3-[5-[[(5,5-difluoroazepan-4-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[[(5,5-difluoroazepan-4-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 420.46 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(5,5-difluoroazepan-4-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167715322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).