N-[4-(4-bromophenoxy)phenyl]-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetamide

C25H21BrN2O4 — CID 2968922

IUPACN-[4-(4-bromophenoxy)phenyl]-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetamide
SMILESO=C(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)Nc1ccc(Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C25H21BrN2O4/c26-13-1-5-15(6-2-13)32-16-7-3-14(4-8-16)27-21(29)12-28-24(30)22-17-9-10-18(20-11-19(17)20)23(22)25(28)31/h1-10,17-20,22-23H,11-12H2,(H,27,29)
InChIKeyTZGISSIFXJMUTL-UHFFFAOYSA-N
MW493.36 g/mol
LogP4.23
Rot. Bonds5

About N-[4-(4-bromophenoxy)phenyl]-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetamide

N-[4-(4-bromophenoxy)phenyl]-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetamide (PubChem CID 2968922) has the molecular formula C25H21BrN2O4 and a molecular weight of 493.36 g/mol. Its IUPAC name is N-[4-(4-bromophenoxy)phenyl]-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetamide.

Molecular Properties

Compound NameN-[4-(4-bromophenoxy)phenyl]-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetamide
PubChem CID2968922
Molecular FormulaC25H21BrN2O4
Molecular Weight493.36 g/mol
Exact Mass492.07
IUPAC NameN-[4-(4-bromophenoxy)phenyl]-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetamide
SMILESO=C(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)Nc1ccc(Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C25H21BrN2O4/c26-13-1-5-15(6-2-13)32-16-7-3-14(4-8-16)27-21(29)12-28-24(30)22-17-9-10-18(20-11-19(17)20)23(22)25(28)31/h1-10,17-20,22-23H,11-12H2,(H,27,29)
InChIKeyTZGISSIFXJMUTL-UHFFFAOYSA-N
XLogP4.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.36
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 N-[4-(4-bromophenoxy)phenyl]-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetamide?
The IUPAC name of N-[4-(4-bromophenoxy)phenyl]-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetamide (CID 2968922) is N-[4-(4-bromophenoxy)phenyl]-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetamide.
What is the SMILES notation for N-[4-(4-bromophenoxy)phenyl]-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetamide?
The canonical SMILES for N-[4-(4-bromophenoxy)phenyl]-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetamide is O=C(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)Nc1ccc(Oc2ccc(Br)cc2)cc1.
What is the InChIKey of N-[4-(4-bromophenoxy)phenyl]-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetamide?
The InChIKey is TZGISSIFXJMUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN2O4/c26-13-1-5-15(6-2-13)32-16-7-3-14(4-8-16)27-21(29)12-28-24(30)22-17-9-10-18(20-11-19(17)20)23(22)25(28)31/h1-10,17-20,22-23H,11-12H2,(H,27,29).
What are the key properties of N-[4-(4-bromophenoxy)phenyl]-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetamide?
N-[4-(4-bromophenoxy)phenyl]-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetamide has a molecular weight of 493.36 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenoxy)phenyl]-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetamide is sourced from PubChem (CID 2968922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).