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

C25H22N2O4 — CID 98089693

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

2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-phenoxyphenyl)acetamide (PubChem CID 98089693) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-phenoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-phenoxyphenyl)acetamide
• PubChem CID: 98089693
• Molecular Formula: C25H22N2O4
• Molecular Weight: 414.46 g/mol
• Exact Mass: 414.16
• IUPAC Name: 2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-phenoxyphenyl)acetamide
• SMILES: O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@@H]2C1=O)Nc1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C25H22N2O4/c28-21(26-14-6-8-16(9-7-14)31-15-4-2-1-3-5-15)13-27-24(29)22-17-10-11-18(20-12-19(17)20)23(22)25(27)30/h1-11,17-20,22-23H,12-13H2,(H,26,28)/t17-,18+,19-,20-,22+,23+/m1/s1
• InChIKey: BHLDCODYWYEGSQ-KLNNNFBISA-N
• XLogP: 3.47
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.46
LogP ≤ 5	3.47
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,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-phenoxyphenyl)acetamide?

The IUPAC name of 2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-phenoxyphenyl)acetamide (CID 98089693) is 2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-phenoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-phenoxyphenyl)acetamide is O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@@H]2C1=O)Nc1ccc(Oc2ccccc2)cc1.

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

The InChIKey is BHLDCODYWYEGSQ-KLNNNFBISA-N. The full InChI is InChI=1S/C25H22N2O4/c28-21(26-14-6-8-16(9-7-14)31-15-4-2-1-3-5-15)13-27-24(29)22-17-10-11-18(20-12-19(17)20)23(22)25(27)30/h1-11,17-20,22-23H,12-13H2,(H,26,28)/t17-,18+,19-,20-,22+,23+/m1/s1.

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

2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-phenoxyphenyl)acetamide has a molecular weight of 414.46 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-phenoxyphenyl)acetamide is sourced from PubChem (CID 98089693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).