[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-(difluoromethoxy)-5-(morpholin-4-ylmethyl)phenyl]carbamate

C27H28F2N4O7 — CID 164583950

IUPAC[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-(difluoromethoxy)-5-(morpholin-4-ylmethyl)phenyl]carbamate
SMILESO=C1CCC(N2Cc3ccc(COC(=O)Nc4cc(CN5CCOCC5)cc(OC(F)F)c4)cc3C2=O)C(=O)N1
InChIInChI=1S/C27H28F2N4O7/c28-26(29)40-20-10-17(13-32-5-7-38-8-6-32)9-19(12-20)30-27(37)39-15-16-1-2-18-14-33(25(36)21(18)11-16)22-3-4-23(34)31-24(22)35/h1-2,9-12,22,26H,3-8,13-15H2,(H,30,37)(H,31,34,35)
InChIKeyQMHIASOBYJSBMF-UHFFFAOYSA-N
MW558.54 g/mol
LogP2.63
Rot. Bonds8

About [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-(difluoromethoxy)-5-(morpholin-4-ylmethyl)phenyl]carbamate

[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-(difluoromethoxy)-5-(morpholin-4-ylmethyl)phenyl]carbamate (PubChem CID 164583950) has the molecular formula C27H28F2N4O7 and a molecular weight of 558.54 g/mol. Its IUPAC name is [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-(difluoromethoxy)-5-(morpholin-4-ylmethyl)phenyl]carbamate.

Molecular Properties

Compound Name[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-(difluoromethoxy)-5-(morpholin-4-ylmethyl)phenyl]carbamate
PubChem CID164583950
Molecular FormulaC27H28F2N4O7
Molecular Weight558.54 g/mol
Exact Mass558.19
IUPAC Name[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-(difluoromethoxy)-5-(morpholin-4-ylmethyl)phenyl]carbamate
SMILESO=C1CCC(N2Cc3ccc(COC(=O)Nc4cc(CN5CCOCC5)cc(OC(F)F)c4)cc3C2=O)C(=O)N1
InChIInChI=1S/C27H28F2N4O7/c28-26(29)40-20-10-17(13-32-5-7-38-8-6-32)9-19(12-20)30-27(37)39-15-16-1-2-18-14-33(25(36)21(18)11-16)22-3-4-23(34)31-24(22)35/h1-2,9-12,22,26H,3-8,13-15H2,(H,30,37)(H,31,34,35)
InChIKeyQMHIASOBYJSBMF-UHFFFAOYSA-N
XLogP2.63
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.54
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-(difluoromethoxy)-5-(morpholin-4-ylmethyl)phenyl]carbamate?
The IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-(difluoromethoxy)-5-(morpholin-4-ylmethyl)phenyl]carbamate (CID 164583950) is [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-(difluoromethoxy)-5-(morpholin-4-ylmethyl)phenyl]carbamate.
What is the SMILES notation for [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-(difluoromethoxy)-5-(morpholin-4-ylmethyl)phenyl]carbamate?
The canonical SMILES for [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-(difluoromethoxy)-5-(morpholin-4-ylmethyl)phenyl]carbamate is O=C1CCC(N2Cc3ccc(COC(=O)Nc4cc(CN5CCOCC5)cc(OC(F)F)c4)cc3C2=O)C(=O)N1.
What is the InChIKey of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-(difluoromethoxy)-5-(morpholin-4-ylmethyl)phenyl]carbamate?
The InChIKey is QMHIASOBYJSBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O7/c28-26(29)40-20-10-17(13-32-5-7-38-8-6-32)9-19(12-20)30-27(37)39-15-16-1-2-18-14-33(25(36)21(18)11-16)22-3-4-23(34)31-24(22)35/h1-2,9-12,22,26H,3-8,13-15H2,(H,30,37)(H,31,34,35).
What are the key properties of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-(difluoromethoxy)-5-(morpholin-4-ylmethyl)phenyl]carbamate?
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-(difluoromethoxy)-5-(morpholin-4-ylmethyl)phenyl]carbamate has a molecular weight of 558.54 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-[3-(difluoromethoxy)-5-(morpholin-4-ylmethyl)phenyl]carbamate is sourced from PubChem (CID 164583950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).