4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C19H17BrN2O4 — CID 135613268

IUPAC4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCOc1cc(/C=N/N2C(=O)C3C4C=CC(C5CC45)C3C2=O)cc(Br)c1O
InChIInChI=1S/C19H17BrN2O4/c1-26-14-5-8(4-13(20)17(14)23)7-21-22-18(24)15-9-2-3-10(12-6-11(9)12)16(15)19(22)25/h2-5,7,9-12,15-16,23H,6H2,1H3/b21-7+
InChIKeyGLYSNSDSEJUSBR-QPSGOUHRSA-N
MW417.26 g/mol
LogP2.55
Rot. Bonds3

About 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 135613268) has the molecular formula C19H17BrN2O4 and a molecular weight of 417.26 g/mol. Its IUPAC name is 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID135613268
Molecular FormulaC19H17BrN2O4
Molecular Weight417.26 g/mol
Exact Mass416.04
IUPAC Name4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCOc1cc(/C=N/N2C(=O)C3C4C=CC(C5CC45)C3C2=O)cc(Br)c1O
InChIInChI=1S/C19H17BrN2O4/c1-26-14-5-8(4-13(20)17(14)23)7-21-22-18(24)15-9-2-3-10(12-6-11(9)12)16(15)19(22)25/h2-5,7,9-12,15-16,23H,6H2,1H3/b21-7+
InChIKeyGLYSNSDSEJUSBR-QPSGOUHRSA-N
XLogP2.55
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 135613268) is 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is COc1cc(/C=N/N2C(=O)C3C4C=CC(C5CC45)C3C2=O)cc(Br)c1O.
What is the InChIKey of 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is GLYSNSDSEJUSBR-QPSGOUHRSA-N. The full InChI is InChI=1S/C19H17BrN2O4/c1-26-14-5-8(4-13(20)17(14)23)7-21-22-18(24)15-9-2-3-10(12-6-11(9)12)16(15)19(22)25/h2-5,7,9-12,15-16,23H,6H2,1H3/b21-7+.
What are the key properties of 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 417.26 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 135613268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).