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

C20H17N3O4 — CID 1026089

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

4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide (PubChem CID 1026089) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide.

Molecular Properties

• Compound Name: 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide
• PubChem CID: 1026089
• Molecular Formula: C20H17N3O4
• Molecular Weight: 363.37 g/mol
• Exact Mass: 363.12
• IUPAC Name: 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide
• SMILES: Cc1cc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@@H]4C3)cc2)no1
• InChI: InChI=1S/C20H17N3O4/c1-10-8-15(22-27-10)21-18(24)11-4-6-14(7-5-11)23-19(25)16-12-2-3-13(9-12)17(16)20(23)26/h2-8,12-13,16-17H,9H2,1H3,(H,21,22,24)/t12-,13+,16+,17-
• InChIKey: WJLRYFFGIIVKOX-GANFFNEQSA-N
• XLogP: 2.55
• TPSA: 92.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.37
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide?

The IUPAC name of 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide (CID 1026089) is 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide.

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

The canonical SMILES for 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide is Cc1cc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@@H]4C3)cc2)no1.

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

The InChIKey is WJLRYFFGIIVKOX-GANFFNEQSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-10-8-15(22-27-10)21-18(24)11-4-6-14(7-5-11)23-19(25)16-12-2-3-13(9-12)17(16)20(23)26/h2-8,12-13,16-17H,9H2,1H3,(H,21,22,24)/t12-,13+,16+,17-.

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

4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide has a molecular weight of 363.37 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide is sourced from PubChem (CID 1026089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).