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

C22H20FN3O5 — CID 170781368

IUPAC[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-(3-fluoro-4-methylphenyl)-N-methylcarbamate
SMILESCc1ccc(N(C)C(=O)Oc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1F
InChIInChI=1S/C22H20FN3O5/c1-12-3-5-14(9-17(12)23)25(2)22(30)31-15-6-4-13-11-26(21(29)16(13)10-15)18-7-8-19(27)24-20(18)28/h3-6,9-10,18H,7-8,11H2,1-2H3,(H,24,27,28)
InChIKeyQWRYCZYTRAZGSS-UHFFFAOYSA-N
MW425.42 g/mol
LogP2.53
Rot. Bonds3

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

[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-(3-fluoro-4-methylphenyl)-N-methylcarbamate (PubChem CID 170781368) has the molecular formula C22H20FN3O5 and a molecular weight of 425.42 g/mol. Its IUPAC name is [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-(3-fluoro-4-methylphenyl)-N-methylcarbamate.

Molecular Properties

Compound Name[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-(3-fluoro-4-methylphenyl)-N-methylcarbamate
PubChem CID170781368
Molecular FormulaC22H20FN3O5
Molecular Weight425.42 g/mol
Exact Mass425.14
IUPAC Name[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-(3-fluoro-4-methylphenyl)-N-methylcarbamate
SMILESCc1ccc(N(C)C(=O)Oc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1F
InChIInChI=1S/C22H20FN3O5/c1-12-3-5-14(9-17(12)23)25(2)22(30)31-15-6-4-13-11-26(21(29)16(13)10-15)18-7-8-19(27)24-20(18)28/h3-6,9-10,18H,7-8,11H2,1-2H3,(H,24,27,28)
InChIKeyQWRYCZYTRAZGSS-UHFFFAOYSA-N
XLogP2.53
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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] N-(5-tert-butyl-2-fluorophenyl)-N-methylcarbamate
CID 169322812
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-N-methylcarbamate
CID 172555134
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-(2-tert-butyl-4-pyridinyl)-N-methylcarbamate
CID 169322774
[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-3-oxo-1H-isoindol-5-yl] N-(3-chloro-4-methylphenyl)-N-methylcarbamate
CID 166074313
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-(2-fluoro-4-pyridin-2-ylphenyl)-N-methylcarbamate
CID 170781353
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-(1'-cyclobutyl-6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-N-methylcarbamate
CID 178070333
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-(1'-cyclopropyl-6'-fluoro-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl)-N-methylcarbamate
CID 178070342
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] hypoiodite
CID 146411045
ethane;3-(5-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155599247
3-[5-(dimethylamino)-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155296849
ethyl N-butoxy-N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate
CID 170173295
3-[5-(3,3-diethylcyclobutyl)oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154670624

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-(3-fluoro-4-methylphenyl)-N-methylcarbamate?
The IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-(3-fluoro-4-methylphenyl)-N-methylcarbamate (CID 170781368) is [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-(3-fluoro-4-methylphenyl)-N-methylcarbamate.
What is the SMILES notation for [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-(3-fluoro-4-methylphenyl)-N-methylcarbamate?
The canonical SMILES for [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-(3-fluoro-4-methylphenyl)-N-methylcarbamate is Cc1ccc(N(C)C(=O)Oc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1F.
What is the InChIKey of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-(3-fluoro-4-methylphenyl)-N-methylcarbamate?
The InChIKey is QWRYCZYTRAZGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O5/c1-12-3-5-14(9-17(12)23)25(2)22(30)31-15-6-4-13-11-26(21(29)16(13)10-15)18-7-8-19(27)24-20(18)28/h3-6,9-10,18H,7-8,11H2,1-2H3,(H,24,27,28).
What are the key properties of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-(3-fluoro-4-methylphenyl)-N-methylcarbamate?
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-(3-fluoro-4-methylphenyl)-N-methylcarbamate has a molecular weight of 425.42 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] N-(3-fluoro-4-methylphenyl)-N-methylcarbamate is sourced from PubChem (CID 170781368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).