3-benzyl-N-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C20H24N2O3 — CID 4252660

IUPAC3-benzyl-N-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCCCCNC(=O)C1C2C=CC3(CN(Cc4ccccc4)C(=O)C13)O2
InChIInChI=1S/C20H24N2O3/c1-2-3-11-21-18(23)16-15-9-10-20(25-15)13-22(19(24)17(16)20)12-14-7-5-4-6-8-14/h4-10,15-17H,2-3,11-13H2,1H3,(H,21,23)
InChIKeyZWQIVYXFQDOIEF-UHFFFAOYSA-N
MW340.42 g/mol
LogP1.88
Rot. Bonds6

About 3-benzyl-N-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

3-benzyl-N-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 4252660) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 3-benzyl-N-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID4252660
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name3-benzyl-N-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCCCCNC(=O)C1C2C=CC3(CN(Cc4ccccc4)C(=O)C13)O2
InChIInChI=1S/C20H24N2O3/c1-2-3-11-21-18(23)16-15-9-10-20(25-15)13-22(19(24)17(16)20)12-14-7-5-4-6-8-14/h4-10,15-17H,2-3,11-13H2,1H3,(H,21,23)
InChIKeyZWQIVYXFQDOIEF-UHFFFAOYSA-N
XLogP1.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of 3-benzyl-N-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 4252660) is 3-benzyl-N-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for 3-benzyl-N-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for 3-benzyl-N-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is CCCCNC(=O)C1C2C=CC3(CN(Cc4ccccc4)C(=O)C13)O2.
What is the InChIKey of 3-benzyl-N-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is ZWQIVYXFQDOIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-2-3-11-21-18(23)16-15-9-10-20(25-15)13-22(19(24)17(16)20)12-14-7-5-4-6-8-14/h4-10,15-17H,2-3,11-13H2,1H3,(H,21,23).
What are the key properties of 3-benzyl-N-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
3-benzyl-N-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 340.42 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 4252660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).