2-[(1R,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-ethoxyphenyl)acetamide

C21H22N2O4 — CID 23197999

About 2-[(1R,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-ethoxyphenyl)acetamide

2-[(1R,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 23197999) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-[(1R,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(1R,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-ethoxyphenyl)acetamide
• PubChem CID: 23197999
• Molecular Formula: C21H22N2O4
• Molecular Weight: 366.42 g/mol
• Exact Mass: 366.16
• IUPAC Name: 2-[(1R,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-ethoxyphenyl)acetamide
• SMILES: CCOc1ccc(NC(=O)CN2C(=O)[C@@H]3[C@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@@H]3C2=O)cc1
• InChI: InChI=1S/C21H22N2O4/c1-2-27-12-5-3-11(4-6-12)22-17(24)10-23-20(25)18-13-7-8-14(16-9-15(13)16)19(18)21(23)26/h3-8,13-16,18-19H,2,9-10H2,1H3,(H,22,24)/t13-,14+,15+,16-,18+,19-
• InChIKey: WSEBHFKFUDUPGM-VPXAYRBNSA-N
• XLogP: 2.08
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.42
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-ethoxyphenyl)acetamide?

The IUPAC name of 2-[(1R,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-ethoxyphenyl)acetamide (CID 23197999) is 2-[(1R,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-ethoxyphenyl)acetamide.

What is the SMILES notation for 2-[(1R,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-ethoxyphenyl)acetamide?

The canonical SMILES for 2-[(1R,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CN2C(=O)[C@@H]3[C@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@@H]3C2=O)cc1.

What is the InChIKey of 2-[(1R,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-ethoxyphenyl)acetamide?

The InChIKey is WSEBHFKFUDUPGM-VPXAYRBNSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-2-27-12-5-3-11(4-6-12)22-17(24)10-23-20(25)18-13-7-8-14(16-9-15(13)16)19(18)21(23)26/h3-8,13-16,18-19H,2,9-10H2,1H3,(H,22,24)/t13-,14+,15+,16-,18+,19-.

What are the key properties of 2-[(1R,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-ethoxyphenyl)acetamide?

2-[(1R,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 366.42 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 23197999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).