[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(2,2-difluoro-3H-1-benzofuran-5-yl)carbamate;ethane

C25H25F2N3O6 — CID 177223388

IUPAC[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(2,2-difluoro-3H-1-benzofuran-5-yl)carbamate;ethane
SMILESCC.O=C1CCC(N2Cc3ccc(COC(=O)Nc4ccc5c(c4)CC(F)(F)O5)cc3C2=O)C(=O)N1
InChIInChI=1S/C23H19F2N3O6.C2H6/c24-23(25)9-14-8-15(3-5-18(14)34-23)26-22(32)33-11-12-1-2-13-10-28(21(31)16(13)7-12)17-4-6-19(29)27-20(17)30;1-2/h1-3,5,7-8,17H,4,6,9-11H2,(H,26,32)(H,27,29,30);1-2H3
InChIKeyAUZKWOORTAKRHF-UHFFFAOYSA-N
MW501.49 g/mol
LogP3.75
Rot. Bonds4

About [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(2,2-difluoro-3H-1-benzofuran-5-yl)carbamate;ethane

[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(2,2-difluoro-3H-1-benzofuran-5-yl)carbamate;ethane (PubChem CID 177223388) has the molecular formula C25H25F2N3O6 and a molecular weight of 501.49 g/mol. Its IUPAC name is [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(2,2-difluoro-3H-1-benzofuran-5-yl)carbamate;ethane.

Molecular Properties

Compound Name[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(2,2-difluoro-3H-1-benzofuran-5-yl)carbamate;ethane
PubChem CID177223388
Molecular FormulaC25H25F2N3O6
Molecular Weight501.49 g/mol
Exact Mass501.17
IUPAC Name[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(2,2-difluoro-3H-1-benzofuran-5-yl)carbamate;ethane
SMILESCC.O=C1CCC(N2Cc3ccc(COC(=O)Nc4ccc5c(c4)CC(F)(F)O5)cc3C2=O)C(=O)N1
InChIInChI=1S/C23H19F2N3O6.C2H6/c24-23(25)9-14-8-15(3-5-18(14)34-23)26-22(32)33-11-12-1-2-13-10-28(21(31)16(13)7-12)17-4-6-19(29)27-20(17)30;1-2/h1-3,5,7-8,17H,4,6,9-11H2,(H,26,32)(H,27,29,30);1-2H3
InChIKeyAUZKWOORTAKRHF-UHFFFAOYSA-N
XLogP3.75
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.49
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(4-methylphenyl)carbamate
CID 164584202
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(3,5-dimethylphenyl)carbamate
CID 164584178
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(4-piperidin-1-ylphenyl)carbamate
CID 177223271
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-(2,2-difluorocyclopropyl)oxyphenyl]carbamate
CID 164583893
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-pyridin-3-ylcarbamate
CID 166074247
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[2-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamate
CID 164584017
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-(difluoromethoxy)-5-methylphenyl]carbamate
CID 177223362
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-iodoiodanuidylcarbamate
CID 166074298
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]carbamate
CID 164583970
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-(azetidin-1-yl)-3-pyridinyl]carbamate
CID 164583885
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(6-phenyl-3-pyridinyl)carbamate
CID 164584253
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 164583864

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(2,2-difluoro-3H-1-benzofuran-5-yl)carbamate;ethane?
The IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(2,2-difluoro-3H-1-benzofuran-5-yl)carbamate;ethane (CID 177223388) is [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(2,2-difluoro-3H-1-benzofuran-5-yl)carbamate;ethane.
What is the SMILES notation for [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(2,2-difluoro-3H-1-benzofuran-5-yl)carbamate;ethane?
The canonical SMILES for [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(2,2-difluoro-3H-1-benzofuran-5-yl)carbamate;ethane is CC.O=C1CCC(N2Cc3ccc(COC(=O)Nc4ccc5c(c4)CC(F)(F)O5)cc3C2=O)C(=O)N1.
What is the InChIKey of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(2,2-difluoro-3H-1-benzofuran-5-yl)carbamate;ethane?
The InChIKey is AUZKWOORTAKRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O6.C2H6/c24-23(25)9-14-8-15(3-5-18(14)34-23)26-22(32)33-11-12-1-2-13-10-28(21(31)16(13)7-12)17-4-6-19(29)27-20(17)30;1-2/h1-3,5,7-8,17H,4,6,9-11H2,(H,26,32)(H,27,29,30);1-2H3.
What are the key properties of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(2,2-difluoro-3H-1-benzofuran-5-yl)carbamate;ethane?
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(2,2-difluoro-3H-1-benzofuran-5-yl)carbamate;ethane has a molecular weight of 501.49 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(2,2-difluoro-3H-1-benzofuran-5-yl)carbamate;ethane is sourced from PubChem (CID 177223388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).