(4-bromophenyl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate

C19H16BrNO4 — CID 2940400

IUPAC(4-bromophenyl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate
SMILESO=C(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)Oc1ccc(Br)cc1
InChIInChI=1S/C19H16BrNO4/c20-9-1-3-10(4-2-9)25-15(22)8-21-18(23)16-11-5-6-12(14-7-13(11)14)17(16)19(21)24/h1-6,11-14,16-17H,7-8H2
InChIKeyZEWQZSOGVWDJMF-UHFFFAOYSA-N
MW402.24 g/mol
LogP2.41
Rot. Bonds3

About (4-bromophenyl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate

(4-bromophenyl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate (PubChem CID 2940400) has the molecular formula C19H16BrNO4 and a molecular weight of 402.24 g/mol. Its IUPAC name is (4-bromophenyl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate.

Molecular Properties

Compound Name(4-bromophenyl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate
PubChem CID2940400
Molecular FormulaC19H16BrNO4
Molecular Weight402.24 g/mol
Exact Mass401.03
IUPAC Name(4-bromophenyl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate
SMILESO=C(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)Oc1ccc(Br)cc1
InChIInChI=1S/C19H16BrNO4/c20-9-1-3-10(4-2-9)25-15(22)8-21-18(23)16-11-5-6-12(14-7-13(11)14)17(16)19(21)24/h1-6,11-14,16-17H,7-8H2
InChIKeyZEWQZSOGVWDJMF-UHFFFAOYSA-N
XLogP2.41
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (4-bromophenyl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate?
The IUPAC name of (4-bromophenyl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate (CID 2940400) is (4-bromophenyl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate.
What is the SMILES notation for (4-bromophenyl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate?
The canonical SMILES for (4-bromophenyl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate is O=C(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)Oc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate?
The InChIKey is ZEWQZSOGVWDJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO4/c20-9-1-3-10(4-2-9)25-15(22)8-21-18(23)16-11-5-6-12(14-7-13(11)14)17(16)19(21)24/h1-6,11-14,16-17H,7-8H2.
What are the key properties of (4-bromophenyl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate?
(4-bromophenyl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate has a molecular weight of 402.24 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate is sourced from PubChem (CID 2940400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).