N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide

C20H20N2O5 — CID 3239957

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
SMILESO=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCC1COc2ccccc2O1
InChIInChI=1S/C20H20N2O5/c23-16(21-8-13-10-26-14-3-1-2-4-15(14)27-13)9-22-19(24)17-11-5-6-12(7-11)18(17)20(22)25/h1-6,11-13,17-18H,7-10H2,(H,21,23)
InChIKeyHLMZWNBZCZZZRY-UHFFFAOYSA-N
MW368.39 g/mol
LogP0.75
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide (PubChem CID 3239957) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
PubChem CID3239957
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
SMILESO=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCC1COc2ccccc2O1
InChIInChI=1S/C20H20N2O5/c23-16(21-8-13-10-26-14-3-1-2-4-15(14)27-13)9-22-19(24)17-11-5-6-12(7-11)18(17)20(22)25/h1-6,11-13,17-18H,7-10H2,(H,21,23)
InChIKeyHLMZWNBZCZZZRY-UHFFFAOYSA-N
XLogP0.75
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide (CID 3239957) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide is O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCC1COc2ccccc2O1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide?
The InChIKey is HLMZWNBZCZZZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c23-16(21-8-13-10-26-14-3-1-2-4-15(14)27-13)9-22-19(24)17-11-5-6-12(7-11)18(17)20(22)25/h1-6,11-13,17-18H,7-10H2,(H,21,23).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide has a molecular weight of 368.39 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide is sourced from PubChem (CID 3239957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).