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

C23H22FN3O6 — CID 177262422

IUPACN-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCc2ccc3c(c2F)CN(C2CCC(=O)NC2=O)C3=O)cc1OC
InChIInChI=1S/C23H22FN3O6/c1-32-17-7-4-12(9-18(17)33-2)21(29)25-10-13-3-5-14-15(20(13)24)11-27(23(14)31)16-6-8-19(28)26-22(16)30/h3-5,7,9,16H,6,8,10-11H2,1-2H3,(H,25,29)(H,26,28,30)
InChIKeyWVLUZJDGGFVLCY-UHFFFAOYSA-N
MW455.44 g/mol
LogP1.53
Rot. Bonds6

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

N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-3,4-dimethoxybenzamide (PubChem CID 177262422) has the molecular formula C23H22FN3O6 and a molecular weight of 455.44 g/mol. Its IUPAC name is N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-3,4-dimethoxybenzamide
PubChem CID177262422
Molecular FormulaC23H22FN3O6
Molecular Weight455.44 g/mol
Exact Mass455.15
IUPAC NameN-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCc2ccc3c(c2F)CN(C2CCC(=O)NC2=O)C3=O)cc1OC
InChIInChI=1S/C23H22FN3O6/c1-32-17-7-4-12(9-18(17)33-2)21(29)25-10-13-3-5-14-15(20(13)24)11-27(23(14)31)16-6-8-19(28)26-22(16)30/h3-5,7,9,16H,6,8,10-11H2,1-2H3,(H,25,29)(H,26,28,30)
InChIKeyWVLUZJDGGFVLCY-UHFFFAOYSA-N
XLogP1.53
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 51.53
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

4-cyclopropyl-N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]benzamide
CID 177262442
4-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]benzamide
CID 177262387
4-(dimethylamino)-N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]benzamide
CID 177262438
1-(4-chloro-5-methoxy-2-propan-2-ylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 172547293
2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]acetic acid
CID 176908233
1-(5-chloro-2-fluoro-3-propan-2-ylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 172547402
3-[6-[[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168872050
N-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-3-hydroxybenzamide
CID 177262491
3-[6-[(hydroxyamino)methyl]-7-[[2-methoxy-4-(methylamino)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172602315
N-[(3-aminophenyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 166425852
2-[(1-benzyl-2,3-dihydroindol-3-yl)oxy]-N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]acetamide
CID 177262358
N-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]penta-2,4-diynyl]-3-methoxy-4-nitrobenzamide
CID 164592055

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-3,4-dimethoxybenzamide (CID 177262422) is N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCc2ccc3c(c2F)CN(C2CCC(=O)NC2=O)C3=O)cc1OC.
What is the InChIKey of N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-3,4-dimethoxybenzamide?
The InChIKey is WVLUZJDGGFVLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O6/c1-32-17-7-4-12(9-18(17)33-2)21(29)25-10-13-3-5-14-15(20(13)24)11-27(23(14)31)16-6-8-19(28)26-22(16)30/h3-5,7,9,16H,6,8,10-11H2,1-2H3,(H,25,29)(H,26,28,30).
What are the key properties of N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-3,4-dimethoxybenzamide?
N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-3,4-dimethoxybenzamide has a molecular weight of 455.44 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 177262422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).