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

C18H14Br2N2O3 — CID 137140494

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

(1S,2S,6R,7S,8S,10R)-4-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 137140494) has the molecular formula C18H14Br2N2O3 and a molecular weight of 466.13 g/mol. Its IUPAC name is (1S,2S,6R,7S,8S,10R)-4-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

• Compound Name: (1S,2S,6R,7S,8S,10R)-4-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
• PubChem CID: 137140494
• Molecular Formula: C18H14Br2N2O3
• Molecular Weight: 466.13 g/mol
• Exact Mass: 463.94
• IUPAC Name: (1S,2S,6R,7S,8S,10R)-4-[(3,5-dibromo-4-hydroxyphenyl)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)N1N=Cc1cc(Br)c(O)c(Br)c1
• InChI: InChI=1S/C18H14Br2N2O3/c19-12-3-7(4-13(20)16(12)23)6-21-22-17(24)14-8-1-2-9(11-5-10(8)11)15(14)18(22)25/h1-4,6,8-11,14-15,23H,5H2/t8-,9-,10-,11+,14-,15+/m0/s1
• InChIKey: YOXXVHHPQYLVPN-JSBGKLSNSA-N
• XLogP: 3.30
• TPSA: 69.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.13
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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 (1S,2S,6R,7S,8S,10R)-4-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?

The IUPAC name of (1S,2S,6R,7S,8S,10R)-4-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 137140494) is (1S,2S,6R,7S,8S,10R)-4-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

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

The canonical SMILES for (1S,2S,6R,7S,8S,10R)-4-[(3,5-dibromo-4-hydroxyphenyl)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)N1N=Cc1cc(Br)c(O)c(Br)c1.

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

The InChIKey is YOXXVHHPQYLVPN-JSBGKLSNSA-N. The full InChI is InChI=1S/C18H14Br2N2O3/c19-12-3-7(4-13(20)16(12)23)6-21-22-17(24)14-8-1-2-9(11-5-10(8)11)15(14)18(22)25/h1-4,6,8-11,14-15,23H,5H2/t8-,9-,10-,11+,14-,15+/m0/s1.

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

(1S,2S,6R,7S,8S,10R)-4-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 466.13 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,6R,7S,8S,10R)-4-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 137140494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).