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

C23H20F3N3O6 — CID 164584024

IUPAC[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[5-(difluoromethoxy)-2-fluoro-4-methylphenyl]carbamate
SMILESCc1cc(F)c(NC(=O)OCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1OC(F)F
InChIInChI=1S/C23H20F3N3O6/c1-11-6-15(24)16(8-18(11)35-22(25)26)27-23(33)34-10-12-2-3-13-9-29(21(32)14(13)7-12)17-4-5-19(30)28-20(17)31/h2-3,6-8,17,22H,4-5,9-10H2,1H3,(H,27,33)(H,28,30,31)
InChIKeyMXVHINFRUAMSAM-UHFFFAOYSA-N
MW491.42 g/mol
LogP3.25
Rot. Bonds6

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

[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[5-(difluoromethoxy)-2-fluoro-4-methylphenyl]carbamate (PubChem CID 164584024) has the molecular formula C23H20F3N3O6 and a molecular weight of 491.42 g/mol. Its IUPAC name is [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[5-(difluoromethoxy)-2-fluoro-4-methylphenyl]carbamate.

Molecular Properties

Compound Name[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[5-(difluoromethoxy)-2-fluoro-4-methylphenyl]carbamate
PubChem CID164584024
Molecular FormulaC23H20F3N3O6
Molecular Weight491.42 g/mol
Exact Mass491.13
IUPAC Name[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[5-(difluoromethoxy)-2-fluoro-4-methylphenyl]carbamate
SMILESCc1cc(F)c(NC(=O)OCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1OC(F)F
InChIInChI=1S/C23H20F3N3O6/c1-11-6-15(24)16(8-18(11)35-22(25)26)27-23(33)34-10-12-2-3-13-9-29(21(32)14(13)7-12)17-4-5-19(30)28-20(17)31/h2-3,6-8,17,22H,4-5,9-10H2,1H3,(H,27,33)(H,28,30,31)
InChIKeyMXVHINFRUAMSAM-UHFFFAOYSA-N
XLogP3.25
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 53.25
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-[3-(difluoromethoxy)-5-methylphenyl]carbamate
CID 177223362
[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-[(3R)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]methyl N-[2-fluoro-5-(trifluoromethoxy)phenyl]carbamate
CID 174303636
[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-[2-fluoro-3-(trifluoromethoxy)phenyl]carbamate
CID 164584206
[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-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 164583864
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[2-(methylamino)prop-2-enyl]carbamate;methane
CID 164584062
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[(2-methoxyphenyl)methyl]carbamate
CID 164584006
[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-(2,2-difluoro-3H-1-benzofuran-5-yl)carbamate;ethane
CID 177223388

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[5-(difluoromethoxy)-2-fluoro-4-methylphenyl]carbamate?
The IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[5-(difluoromethoxy)-2-fluoro-4-methylphenyl]carbamate (CID 164584024) is [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[5-(difluoromethoxy)-2-fluoro-4-methylphenyl]carbamate.
What is the SMILES notation for [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[5-(difluoromethoxy)-2-fluoro-4-methylphenyl]carbamate?
The canonical SMILES for [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[5-(difluoromethoxy)-2-fluoro-4-methylphenyl]carbamate is Cc1cc(F)c(NC(=O)OCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1OC(F)F.
What is the InChIKey of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[5-(difluoromethoxy)-2-fluoro-4-methylphenyl]carbamate?
The InChIKey is MXVHINFRUAMSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O6/c1-11-6-15(24)16(8-18(11)35-22(25)26)27-23(33)34-10-12-2-3-13-9-29(21(32)14(13)7-12)17-4-5-19(30)28-20(17)31/h2-3,6-8,17,22H,4-5,9-10H2,1H3,(H,27,33)(H,28,30,31).
What are the key properties of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[5-(difluoromethoxy)-2-fluoro-4-methylphenyl]carbamate?
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[5-(difluoromethoxy)-2-fluoro-4-methylphenyl]carbamate has a molecular weight of 491.42 g/mol, XLogP of 3.25, 6 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-[5-(difluoromethoxy)-2-fluoro-4-methylphenyl]carbamate is sourced from PubChem (CID 164584024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).