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

C18H14I2N2O3 — CID 137138030

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

(1S,2R,6S,7S,8R,10R)-4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 137138030) has the molecular formula C18H14I2N2O3 and a molecular weight of 560.13 g/mol. Its IUPAC name is (1S,2R,6S,7S,8R,10R)-4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

• Compound Name: (1S,2R,6S,7S,8R,10R)-4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
• PubChem CID: 137138030
• Molecular Formula: C18H14I2N2O3
• Molecular Weight: 560.13 g/mol
• Exact Mass: 559.91
• IUPAC Name: (1S,2R,6S,7S,8R,10R)-4-[(Z)-(2-hydroxy-3,5-diiodophenyl)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\c1cc(I)cc(I)c1O
• InChI: InChI=1S/C18H14I2N2O3/c19-8-3-7(16(23)13(20)4-8)6-21-22-17(24)14-9-1-2-10(12-5-11(9)12)15(14)18(22)25/h1-4,6,9-12,14-15,23H,5H2/b21-6-/t9-,10-,11-,12-,14-,15+/m0/s1
• InChIKey: XIZVPALZHPHAJJ-YIGWOZTJSA-N
• XLogP: 2.99
• TPSA: 69.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.13
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 (1S,2R,6S,7S,8R,10R)-4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?

The IUPAC name of (1S,2R,6S,7S,8R,10R)-4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 137138030) is (1S,2R,6S,7S,8R,10R)-4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

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

The canonical SMILES for (1S,2R,6S,7S,8R,10R)-4-[(Z)-(2-hydroxy-3,5-diiodophenyl)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\c1cc(I)cc(I)c1O.

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

The InChIKey is XIZVPALZHPHAJJ-YIGWOZTJSA-N. The full InChI is InChI=1S/C18H14I2N2O3/c19-8-3-7(16(23)13(20)4-8)6-21-22-17(24)14-9-1-2-10(12-5-11(9)12)15(14)18(22)25/h1-4,6,9-12,14-15,23H,5H2/b21-6-/t9-,10-,11-,12-,14-,15+/m0/s1.

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

(1S,2R,6S,7S,8R,10R)-4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 560.13 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,6S,7S,8R,10R)-4-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 137138030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).