4-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C18H15BrN2O4 — CID 135643019

IUPAC4-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1C2C3C=CC(C4CC34)C2C(=O)N1/N=C/c1cc(Br)c(O)cc1O
InChIInChI=1S/C18H15BrN2O4/c19-12-3-7(13(22)5-14(12)23)6-20-21-17(24)15-8-1-2-9(11-4-10(8)11)16(15)18(21)25/h1-3,5-6,8-11,15-16,22-23H,4H2/b20-6+
InChIKeyZEKGQEHRWPBNLZ-CGOBSMCZSA-N
MW403.23 g/mol
LogP2.25
Rot. Bonds2

About 4-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

4-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 135643019) has the molecular formula C18H15BrN2O4 and a molecular weight of 403.23 g/mol. Its IUPAC name is 4-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name4-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID135643019
Molecular FormulaC18H15BrN2O4
Molecular Weight403.23 g/mol
Exact Mass402.02
IUPAC Name4-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1C2C3C=CC(C4CC34)C2C(=O)N1/N=C/c1cc(Br)c(O)cc1O
InChIInChI=1S/C18H15BrN2O4/c19-12-3-7(13(22)5-14(12)23)6-20-21-17(24)15-8-1-2-9(11-4-10(8)11)16(15)18(21)25/h1-3,5-6,8-11,15-16,22-23H,4H2/b20-6+
InChIKeyZEKGQEHRWPBNLZ-CGOBSMCZSA-N
XLogP2.25
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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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Related Compounds

2-{[(E)-(5-bromo-2,4-dimethoxyphenyl)methylidene]amino}hexahydro-4,6-ethenocyclopropa[f]isoindole-1,3(2H,3aH)-dione
CID 9554534
2-{[(E)-(5-bromo-2-hydroxyphenyl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 135446734
2-{[(E)-(5-bromo-2,4-dihydroxyphenyl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 135493048
2-{[(E)-(3-bromo-4-hydroxyphenyl)methylidene]amino}hexahydro-4,6-ethenocyclopropa[f]isoindole-1,3(2H,3aH)-dione
CID 135590078
2-{[(E)-(3-bromo-4-hydroxyphenyl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 135592411
2-{[(E)-(5-bromo-2,4-dihydroxyphenyl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 135592412
2-{[(E)-(2,4-dihydroxyphenyl)methylidene]amino}hexahydro-4,6-ethenocyclopropa[f]isoindole-1,3(2H,3aH)-dione
CID 135643020
4-[(Z)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 136250865
4-[(5-Bromo-2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2861178
4-[(5-Bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2892015
4-[(5-Bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 2898454
4-[(2,4-Dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 2899662

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of 4-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 135643019) is 4-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for 4-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for 4-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is O=C1C2C3C=CC(C4CC34)C2C(=O)N1/N=C/c1cc(Br)c(O)cc1O.
What is the InChIKey of 4-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is ZEKGQEHRWPBNLZ-CGOBSMCZSA-N. The full InChI is InChI=1S/C18H15BrN2O4/c19-12-3-7(13(22)5-14(12)23)6-20-21-17(24)15-8-1-2-9(11-4-10(8)11)16(15)18(21)25/h1-3,5-6,8-11,15-16,22-23H,4H2/b20-6+.
What are the key properties of 4-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
4-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 403.23 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 135643019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).