(1R,2S,6R,7R,8R,10S)-4-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C22H17N3O5 — CID 99721541

About (1R,2S,6R,7R,8R,10S)-4-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

(1R,2S,6R,7R,8R,10S)-4-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 99721541) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is (1R,2S,6R,7R,8R,10S)-4-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

• Compound Name: (1R,2S,6R,7R,8R,10S)-4-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
• PubChem CID: 99721541
• Molecular Formula: C22H17N3O5
• Molecular Weight: 403.39 g/mol
• Exact Mass: 403.12
• IUPAC Name: (1R,2S,6R,7R,8R,10S)-4-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
• SMILES: O=C1[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@@H]2C(=O)N1/N=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1
• InChI: InChI=1S/C22H17N3O5/c26-21-19-12-6-7-13(16-9-15(12)16)20(19)22(27)24(21)23-10-11-5-8-18(30-11)14-3-1-2-4-17(14)25(28)29/h1-8,10,12-13,15-16,19-20H,9H2/b23-10-/t12-,13-,15-,16+,19+,20-/m1/s1
• InChIKey: QIKAXQVLNLCFNZ-XMTDUXEOSA-N
• XLogP: 3.24
• TPSA: 106.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.39
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1R,2S,6R,7R,8R,10S)-4-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 99721541) is (1R,2S,6R,7R,8R,10S)-4-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

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

The canonical SMILES for (1R,2S,6R,7R,8R,10S)-4-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is O=C1[C@@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@@H]2C(=O)N1/N=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1.

What is the InChIKey of (1R,2S,6R,7R,8R,10S)-4-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?

The InChIKey is QIKAXQVLNLCFNZ-XMTDUXEOSA-N. The full InChI is InChI=1S/C22H17N3O5/c26-21-19-12-6-7-13(16-9-15(12)16)20(19)22(27)24(21)23-10-11-5-8-18(30-11)14-3-1-2-4-17(14)25(28)29/h1-8,10,12-13,15-16,19-20H,9H2/b23-10-/t12-,13-,15-,16+,19+,20-/m1/s1.

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

(1R,2S,6R,7R,8R,10S)-4-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 403.39 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,6R,7R,8R,10S)-4-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 99721541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).