N-(4-acetylphenyl)-3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanamide

C20H20Br2N2O4 — CID 19646213

IUPACN-(4-acetylphenyl)-3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanamide
SMILESCC(=O)c1ccc(NC(=O)CCN2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)cc1
InChIInChI=1S/C20H20Br2N2O4/c1-9(25)10-2-4-11(5-3-10)23-14(26)6-7-24-19(27)15-12-8-13(16(15)20(24)28)18(22)17(12)21/h2-5,12-13,15-18H,6-8H2,1H3,(H,23,26)
InChIKeyANJXBWUWRUVDLE-UHFFFAOYSA-N
MW512.20 g/mol
LogP3.00
Rot. Bonds5

About N-(4-acetylphenyl)-3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanamide

N-(4-acetylphenyl)-3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanamide (PubChem CID 19646213) has the molecular formula C20H20Br2N2O4 and a molecular weight of 512.20 g/mol. Its IUPAC name is N-(4-acetylphenyl)-3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanamide
PubChem CID19646213
Molecular FormulaC20H20Br2N2O4
Molecular Weight512.20 g/mol
Exact Mass509.98
IUPAC NameN-(4-acetylphenyl)-3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanamide
SMILESCC(=O)c1ccc(NC(=O)CCN2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)cc1
InChIInChI=1S/C20H20Br2N2O4/c1-9(25)10-2-4-11(5-3-10)23-14(26)6-7-24-19(27)15-12-8-13(16(15)20(24)28)18(22)17(12)21/h2-5,12-13,15-18H,6-8H2,1H3,(H,23,26)
InChIKeyANJXBWUWRUVDLE-UHFFFAOYSA-N
XLogP3.00
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.20
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-6-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)hexanamide
CID 3289929
6-[(1R,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)hexanamide
CID 98105998
(2R)-N-(4-acetylphenyl)-2-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98292646
N-(4-bromophenyl)-3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 124719293
2-[(1S,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methylphenyl)acetamide
CID 98164690
ethyl 4-[3-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoylamino]benzoate
CID 98322220
methyl 4-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]benzoate
CID 23375227
2-methylpropyl 4-[3-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoylamino]benzoate
CID 124776158
3-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-ethoxyphenyl)propanamide
CID 98330221
N-(4-acetylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98535911
(1R,2S,6S,7R,8S,9S)-4-(4-acetylphenyl)-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98175804
N-(3-acetylphenyl)-6-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]hexanamide
CID 124718005

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanamide?
The IUPAC name of N-(4-acetylphenyl)-3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanamide (CID 19646213) is N-(4-acetylphenyl)-3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanamide.
What is the SMILES notation for N-(4-acetylphenyl)-3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanamide?
The canonical SMILES for N-(4-acetylphenyl)-3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanamide is CC(=O)c1ccc(NC(=O)CCN2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)cc1.
What is the InChIKey of N-(4-acetylphenyl)-3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanamide?
The InChIKey is ANJXBWUWRUVDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Br2N2O4/c1-9(25)10-2-4-11(5-3-10)23-14(26)6-7-24-19(27)15-12-8-13(16(15)20(24)28)18(22)17(12)21/h2-5,12-13,15-18H,6-8H2,1H3,(H,23,26).
What are the key properties of N-(4-acetylphenyl)-3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanamide?
N-(4-acetylphenyl)-3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanamide has a molecular weight of 512.20 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanamide is sourced from PubChem (CID 19646213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).