[3-(6-fluoro-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-methoxyethyl carbonate

C18H19FN2O7 — CID 164846631

IUPAC[3-(6-fluoro-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-methoxyethyl carbonate
SMILESCOCCOC(=O)OCN1C(=O)CCC(N2Cc3cc(F)ccc3C2=O)C1=O
InChIInChI=1S/C18H19FN2O7/c1-26-6-7-27-18(25)28-10-21-15(22)5-4-14(17(21)24)20-9-11-8-12(19)2-3-13(11)16(20)23/h2-3,8,14H,4-7,9-10H2,1H3
InChIKeyOPYBBBIYGLXVMV-UHFFFAOYSA-N
MW394.36 g/mol
LogP1.06
Rot. Bonds6

About [3-(6-fluoro-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-methoxyethyl carbonate

[3-(6-fluoro-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-methoxyethyl carbonate (PubChem CID 164846631) has the molecular formula C18H19FN2O7 and a molecular weight of 394.36 g/mol. Its IUPAC name is [3-(6-fluoro-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-methoxyethyl carbonate.

Molecular Properties

Compound Name[3-(6-fluoro-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-methoxyethyl carbonate
PubChem CID164846631
Molecular FormulaC18H19FN2O7
Molecular Weight394.36 g/mol
Exact Mass394.12
IUPAC Name[3-(6-fluoro-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-methoxyethyl carbonate
SMILESCOCCOC(=O)OCN1C(=O)CCC(N2Cc3cc(F)ccc3C2=O)C1=O
InChIInChI=1S/C18H19FN2O7/c1-26-6-7-27-18(25)28-10-21-15(22)5-4-14(17(21)24)20-9-11-8-12(19)2-3-13(11)16(20)23/h2-3,8,14H,4-7,9-10H2,1H3
InChIKeyOPYBBBIYGLXVMV-UHFFFAOYSA-N
XLogP1.06
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(6-fluoro-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-methoxyethyl carbonate?
The IUPAC name of [3-(6-fluoro-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-methoxyethyl carbonate (CID 164846631) is [3-(6-fluoro-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-methoxyethyl carbonate.
What is the SMILES notation for [3-(6-fluoro-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-methoxyethyl carbonate?
The canonical SMILES for [3-(6-fluoro-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-methoxyethyl carbonate is COCCOC(=O)OCN1C(=O)CCC(N2Cc3cc(F)ccc3C2=O)C1=O.
What is the InChIKey of [3-(6-fluoro-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-methoxyethyl carbonate?
The InChIKey is OPYBBBIYGLXVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O7/c1-26-6-7-27-18(25)28-10-21-15(22)5-4-14(17(21)24)20-9-11-8-12(19)2-3-13(11)16(20)23/h2-3,8,14H,4-7,9-10H2,1H3.
What are the key properties of [3-(6-fluoro-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-methoxyethyl carbonate?
[3-(6-fluoro-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-methoxyethyl carbonate has a molecular weight of 394.36 g/mol, XLogP of 1.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-fluoro-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-methoxyethyl carbonate is sourced from PubChem (CID 164846631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).