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

C18H16N2O4 — CID 135643020

IUPAC4-[(E)-(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/c1ccc(O)cc1O
InChIInChI=1S/C18H16N2O4/c21-9-2-1-8(14(22)5-9)7-19-20-17(23)15-10-3-4-11(13-6-12(10)13)16(15)18(20)24/h1-5,7,10-13,15-16,21-22H,6H2/b19-7+
InChIKeySARFGFVEVQWMID-FBCYGCLPSA-N
MW324.34 g/mol
LogP1.48
Rot. Bonds2

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

4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 135643020) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID135643020
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name4-[(E)-(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/c1ccc(O)cc1O
InChIInChI=1S/C18H16N2O4/c21-9-2-1-8(14(22)5-9)7-19-20-17(23)15-10-3-4-11(13-6-12(10)13)16(15)18(20)24/h1-5,7,10-13,15-16,21-22H,6H2/b19-7+
InChIKeySARFGFVEVQWMID-FBCYGCLPSA-N
XLogP1.48
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.48
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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(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)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 135643020) is 4-[(E)-(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)-(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)-(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/c1ccc(O)cc1O.
What is the InChIKey of 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is SARFGFVEVQWMID-FBCYGCLPSA-N. The full InChI is InChI=1S/C18H16N2O4/c21-9-2-1-8(14(22)5-9)7-19-20-17(23)15-10-3-4-11(13-6-12(10)13)16(15)18(20)24/h1-5,7,10-13,15-16,21-22H,6H2/b19-7+.
What are the key properties of 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 324.34 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 135643020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).