[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate

C21H25FN2O6 — CID 55374072

IUPAC[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
SMILESCOc1ccc(CN(C)C(=O)COC(=O)CN2C(=O)C3CCCCC3C2=O)cc1F
InChIInChI=1S/C21H25FN2O6/c1-23(10-13-7-8-17(29-2)16(22)9-13)18(25)12-30-19(26)11-24-20(27)14-5-3-4-6-15(14)21(24)28/h7-9,14-15H,3-6,10-12H2,1-2H3
InChIKeyUJMIFOPBKRCOTH-UHFFFAOYSA-N
MW420.44 g/mol
LogP1.51
Rot. Bonds7

About [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate

[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (PubChem CID 55374072) has the molecular formula C21H25FN2O6 and a molecular weight of 420.44 g/mol. Its IUPAC name is [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
PubChem CID55374072
Molecular FormulaC21H25FN2O6
Molecular Weight420.44 g/mol
Exact Mass420.17
IUPAC Name[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
SMILESCOc1ccc(CN(C)C(=O)COC(=O)CN2C(=O)C3CCCCC3C2=O)cc1F
InChIInChI=1S/C21H25FN2O6/c1-23(10-13-7-8-17(29-2)16(22)9-13)18(25)12-30-19(26)11-24-20(27)14-5-3-4-6-15(14)21(24)28/h7-9,14-15H,3-6,10-12H2,1-2H3
InChIKeyUJMIFOPBKRCOTH-UHFFFAOYSA-N
XLogP1.51
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate with MolForge

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Related Compounds

2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
CID 92801693
(3-fluoro-4-methoxyphenyl)methyl 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906738
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 55372244
[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 46606002
2-(2-aminoethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
CID 79473063
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate
CID 55374003
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 18193562
3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231403
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82128248
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-thiophen-3-ylpropanoate
CID 55373457
[2-(2-methoxyphenyl)-2-oxoethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7939857
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 55373143

Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The IUPAC name of [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (CID 55374072) is [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.
What is the SMILES notation for [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The canonical SMILES for [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is COc1ccc(CN(C)C(=O)COC(=O)CN2C(=O)C3CCCCC3C2=O)cc1F.
What is the InChIKey of [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The InChIKey is UJMIFOPBKRCOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O6/c1-23(10-13-7-8-17(29-2)16(22)9-13)18(25)12-30-19(26)11-24-20(27)14-5-3-4-6-15(14)21(24)28/h7-9,14-15H,3-6,10-12H2,1-2H3.
What are the key properties of [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate has a molecular weight of 420.44 g/mol, XLogP of 1.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is sourced from PubChem (CID 55374072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).