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

C18H18N2O3 — CID 5190879

IUPACN-benzyl-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)NCc1ccccc1
InChIInChI=1S/C18H18N2O3/c21-14(19-9-11-4-2-1-3-5-11)10-20-17(22)15-12-6-7-13(8-12)16(15)18(20)23/h1-7,12-13,15-16H,8-10H2,(H,19,21)
InChIKeyBQNRVAYWAKBZJZ-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.11
Rot. Bonds4

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

N-benzyl-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide (PubChem CID 5190879) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is N-benzyl-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
PubChem CID5190879
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC NameN-benzyl-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)NCc1ccccc1
InChIInChI=1S/C18H18N2O3/c21-14(19-9-11-4-2-1-3-5-11)10-20-17(22)15-12-6-7-13(8-12)16(15)18(20)23/h1-7,12-13,15-16H,8-10H2,(H,19,21)
InChIKeyBQNRVAYWAKBZJZ-UHFFFAOYSA-N
XLogP1.11
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-benzyl-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide?
The IUPAC name of N-benzyl-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide (CID 5190879) is N-benzyl-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide.
What is the SMILES notation for N-benzyl-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide?
The canonical SMILES for N-benzyl-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)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide?
The InChIKey is BQNRVAYWAKBZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c21-14(19-9-11-4-2-1-3-5-11)10-20-17(22)15-12-6-7-13(8-12)16(15)18(20)23/h1-7,12-13,15-16H,8-10H2,(H,19,21).
What are the key properties of N-benzyl-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide?
N-benzyl-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide has a molecular weight of 310.35 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide is sourced from PubChem (CID 5190879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).