2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-naphthalen-2-ylacetamide

C21H18N2O3 — CID 98378552

About 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-naphthalen-2-ylacetamide

2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-naphthalen-2-ylacetamide (PubChem CID 98378552) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-naphthalen-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-naphthalen-2-ylacetamide
• PubChem CID: 98378552
• Molecular Formula: C21H18N2O3
• Molecular Weight: 346.39 g/mol
• Exact Mass: 346.13
• IUPAC Name: 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-naphthalen-2-ylacetamide
• SMILES: O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1ccc2ccccc2c1
• InChI: InChI=1S/C21H18N2O3/c24-17(22-16-8-7-12-3-1-2-4-13(12)10-16)11-23-20(25)18-14-5-6-15(9-14)19(18)21(23)26/h1-8,10,14-15,18-19H,9,11H2,(H,22,24)/t14-,15-,18-,19-/m0/s1
• InChIKey: GBSYXHKCJXNHRS-LNMJFAINSA-N
• XLogP: 2.59
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.39
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-naphthalen-2-ylacetamide?

The IUPAC name of 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-naphthalen-2-ylacetamide (CID 98378552) is 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-naphthalen-2-ylacetamide.

What is the SMILES notation for 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-naphthalen-2-ylacetamide?

The canonical SMILES for 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-naphthalen-2-ylacetamide is O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1ccc2ccccc2c1.

What is the InChIKey of 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-naphthalen-2-ylacetamide?

The InChIKey is GBSYXHKCJXNHRS-LNMJFAINSA-N. The full InChI is InChI=1S/C21H18N2O3/c24-17(22-16-8-7-12-3-1-2-4-13(12)10-16)11-23-20(25)18-14-5-6-15(9-14)19(18)21(23)26/h1-8,10,14-15,18-19H,9,11H2,(H,22,24)/t14-,15-,18-,19-/m0/s1.

What are the key properties of 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-naphthalen-2-ylacetamide?

2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-naphthalen-2-ylacetamide has a molecular weight of 346.39 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-naphthalen-2-ylacetamide is sourced from PubChem (CID 98378552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).