phenacyl 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate

C24H19Br2NO5 — CID 3448841

IUPACphenacyl 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
SMILESO=C(COC(=O)c1ccccc1N1C(=O)C2C3CC(C(Br)C3Br)C2C1=O)c1ccccc1
InChIInChI=1S/C24H19Br2NO5/c25-20-14-10-15(21(20)26)19-18(14)22(29)27(23(19)30)16-9-5-4-8-13(16)24(31)32-11-17(28)12-6-2-1-3-7-12/h1-9,14-15,18-21H,10-11H2
InChIKeySXFHBOXRMAKKMA-UHFFFAOYSA-N
MW561.23 g/mol
LogP4.01
Rot. Bonds5

About phenacyl 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate

phenacyl 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate (PubChem CID 3448841) has the molecular formula C24H19Br2NO5 and a molecular weight of 561.23 g/mol. Its IUPAC name is phenacyl 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate.

Molecular Properties

Compound Namephenacyl 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
PubChem CID3448841
Molecular FormulaC24H19Br2NO5
Molecular Weight561.23 g/mol
Exact Mass558.96
IUPAC Namephenacyl 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
SMILESO=C(COC(=O)c1ccccc1N1C(=O)C2C3CC(C(Br)C3Br)C2C1=O)c1ccccc1
InChIInChI=1S/C24H19Br2NO5/c25-20-14-10-15(21(20)26)19-18(14)22(29)27(23(19)30)16-9-5-4-8-13(16)24(31)32-11-17(28)12-6-2-1-3-7-12/h1-9,14-15,18-21H,10-11H2
InChIKeySXFHBOXRMAKKMA-UHFFFAOYSA-N
XLogP4.01
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.23
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze phenacyl 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate with MolForge

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Related Compounds

[2-oxo-2-(4-phenylphenyl)ethyl] 2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 99694686
[2-(4-methylphenyl)-2-oxoethyl] 2-[(1R,2S,6R,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 124776225
[2-(4-methylphenyl)-2-oxoethyl] 2-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 6566922
phenacyl 2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124712503
[2-(3-nitrophenyl)-2-oxoethyl] 2-[(1R,2S,6R,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 124713056
[2-(3-nitrophenyl)-2-oxoethyl] 2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98173014
phenacyl 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98120203
[2-(4-methylphenyl)-2-oxoethyl] 2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124723282
[2-(4-chlorophenyl)-2-oxoethyl] 2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 6552511
[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate
CID 4669130
[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98278354
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 40735609

Frequently Asked Questions

What is the IUPAC name of phenacyl 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?
The IUPAC name of phenacyl 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate (CID 3448841) is phenacyl 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate.
What is the SMILES notation for phenacyl 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?
The canonical SMILES for phenacyl 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate is O=C(COC(=O)c1ccccc1N1C(=O)C2C3CC(C(Br)C3Br)C2C1=O)c1ccccc1.
What is the InChIKey of phenacyl 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?
The InChIKey is SXFHBOXRMAKKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Br2NO5/c25-20-14-10-15(21(20)26)19-18(14)22(29)27(23(19)30)16-9-5-4-8-13(16)24(31)32-11-17(28)12-6-2-1-3-7-12/h1-9,14-15,18-21H,10-11H2.
What are the key properties of phenacyl 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate?
phenacyl 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate has a molecular weight of 561.23 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate is sourced from PubChem (CID 3448841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).