2-[5-[(Z)-[(1R,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]furan-2-yl]benzonitrile

C23H17N3O3 — CID 100796803

About 2-[5-[(Z)-[(1R,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]furan-2-yl]benzonitrile

2-[5-[(Z)-[(1R,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]furan-2-yl]benzonitrile (PubChem CID 100796803) has the molecular formula C23H17N3O3 and a molecular weight of 383.41 g/mol. Its IUPAC name is 2-[5-[(Z)-[(1R,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]furan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[5-[(Z)-[(1R,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]furan-2-yl]benzonitrile
• PubChem CID: 100796803
• Molecular Formula: C23H17N3O3
• Molecular Weight: 383.41 g/mol
• Exact Mass: 383.13
• IUPAC Name: 2-[5-[(Z)-[(1R,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]furan-2-yl]benzonitrile
• SMILES: N#Cc1ccccc1-c1ccc(/C=N\N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@@H]3C2=O)o1
• InChI: InChI=1S/C23H17N3O3/c24-10-12-3-1-2-4-14(12)19-8-5-13(29-19)11-25-26-22(27)20-15-6-7-16(18-9-17(15)18)21(20)23(26)28/h1-8,11,15-18,20-21H,9H2/b25-11-/t15-,16-,17-,18+,20+,21-/m1/s1
• InChIKey: NDWSIEKUAPQMGA-UNFHXWKMSA-N
• XLogP: 3.21
• TPSA: 86.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.41
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(Z)-[(1R,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]furan-2-yl]benzonitrile?

The IUPAC name of 2-[5-[(Z)-[(1R,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]furan-2-yl]benzonitrile (CID 100796803) is 2-[5-[(Z)-[(1R,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]furan-2-yl]benzonitrile.

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

The canonical SMILES for 2-[5-[(Z)-[(1R,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]furan-2-yl]benzonitrile is N#Cc1ccccc1-c1ccc(/C=N\N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@@H]3C2=O)o1.

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

The InChIKey is NDWSIEKUAPQMGA-UNFHXWKMSA-N. The full InChI is InChI=1S/C23H17N3O3/c24-10-12-3-1-2-4-14(12)19-8-5-13(29-19)11-25-26-22(27)20-15-6-7-16(18-9-17(15)18)21(20)23(26)28/h1-8,11,15-18,20-21H,9H2/b25-11-/t15-,16-,17-,18+,20+,21-/m1/s1.

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

2-[5-[(Z)-[(1R,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]furan-2-yl]benzonitrile has a molecular weight of 383.41 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(Z)-[(1R,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]iminomethyl]furan-2-yl]benzonitrile is sourced from PubChem (CID 100796803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).