3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(2-fluorophenoxy)ethyl]-N-methylpropanamide

C20H25FN2O4 — CID 55431345

IUPAC3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(2-fluorophenoxy)ethyl]-N-methylpropanamide
SMILESCN(CCOc1ccccc1F)C(=O)CCN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C20H25FN2O4/c1-22(12-13-27-17-9-5-4-8-16(17)21)18(24)10-11-23-19(25)14-6-2-3-7-15(14)20(23)26/h4-5,8-9,14-15H,2-3,6-7,10-13H2,1H3
InChIKeyVFUWSXROVVQLFN-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.23
Rot. Bonds7

About 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(2-fluorophenoxy)ethyl]-N-methylpropanamide

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(2-fluorophenoxy)ethyl]-N-methylpropanamide (PubChem CID 55431345) has the molecular formula C20H25FN2O4 and a molecular weight of 376.43 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(2-fluorophenoxy)ethyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(2-fluorophenoxy)ethyl]-N-methylpropanamide
PubChem CID55431345
Molecular FormulaC20H25FN2O4
Molecular Weight376.43 g/mol
Exact Mass376.18
IUPAC Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(2-fluorophenoxy)ethyl]-N-methylpropanamide
SMILESCN(CCOc1ccccc1F)C(=O)CCN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C20H25FN2O4/c1-22(12-13-27-17-9-5-4-8-16(17)21)18(24)10-11-23-19(25)14-6-2-3-7-15(14)20(23)26/h4-5,8-9,14-15H,2-3,6-7,10-13H2,1H3
InChIKeyVFUWSXROVVQLFN-UHFFFAOYSA-N
XLogP2.23
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(2-fluorophenoxy)ethyl]-N-methylpropanamide?
The IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(2-fluorophenoxy)ethyl]-N-methylpropanamide (CID 55431345) is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(2-fluorophenoxy)ethyl]-N-methylpropanamide.
What is the SMILES notation for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(2-fluorophenoxy)ethyl]-N-methylpropanamide?
The canonical SMILES for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(2-fluorophenoxy)ethyl]-N-methylpropanamide is CN(CCOc1ccccc1F)C(=O)CCN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(2-fluorophenoxy)ethyl]-N-methylpropanamide?
The InChIKey is VFUWSXROVVQLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O4/c1-22(12-13-27-17-9-5-4-8-16(17)21)18(24)10-11-23-19(25)14-6-2-3-7-15(14)20(23)26/h4-5,8-9,14-15H,2-3,6-7,10-13H2,1H3.
What are the key properties of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(2-fluorophenoxy)ethyl]-N-methylpropanamide?
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(2-fluorophenoxy)ethyl]-N-methylpropanamide has a molecular weight of 376.43 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(2-fluorophenoxy)ethyl]-N-methylpropanamide is sourced from PubChem (CID 55431345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).