[2-oxo-2-(4-phenylphenyl)ethyl] 3-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate

C26H23Br2NO5 — CID 100885935

IUPAC[2-oxo-2-(4-phenylphenyl)ethyl] 3-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
SMILESO=C(CCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@H]2C1=O)OCC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H23Br2NO5/c27-23-17-12-18(24(23)28)22-21(17)25(32)29(26(22)33)11-10-20(31)34-13-19(30)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,17-18,21-24H,10-13H2/t17-,18-,21-,22-,23+,24+/m1/s1
InChIKeyDOTRBXSHNQVDTM-FVZFRCBOSA-N
MW589.28 g/mol
LogP4.25
Rot. Bonds7

About [2-oxo-2-(4-phenylphenyl)ethyl] 3-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate

[2-oxo-2-(4-phenylphenyl)ethyl] 3-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate (PubChem CID 100885935) has the molecular formula C26H23Br2NO5 and a molecular weight of 589.28 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylphenyl)ethyl] 3-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylphenyl)ethyl] 3-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
PubChem CID100885935
Molecular FormulaC26H23Br2NO5
Molecular Weight589.28 g/mol
Exact Mass586.99
IUPAC Name[2-oxo-2-(4-phenylphenyl)ethyl] 3-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
SMILESO=C(CCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@H]2C1=O)OCC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H23Br2NO5/c27-23-17-12-18(24(23)28)22-21(17)25(32)29(26(22)33)11-10-20(31)34-13-19(30)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,17-18,21-24H,10-13H2/t17-,18-,21-,22-,23+,24+/m1/s1
InChIKeyDOTRBXSHNQVDTM-FVZFRCBOSA-N
XLogP4.25
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.28
LogP ≤ 54.25
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'}

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Related Compounds

[2-oxo-2-(4-phenylphenyl)ethyl] 3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate
CID 3122305
[2-(4-methylphenyl)-2-oxoethyl] 3-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 98120719
[2-oxo-2-(4-phenylphenyl)ethyl] 3-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 98136223
[2-oxo-2-(4-phenylphenyl)ethyl] 3-[(1S,2R,6R,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 124718563
[2-(4-nitrophenyl)-2-oxoethyl] 3-[(1R,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 124766169
[4-[2-[3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoyloxy]acetyl]phenyl] 4-bromobenzoate
CID 19645530
phenacyl 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate
CID 2906152
[2-(3-nitrophenyl)-2-oxoethyl] 3-[(1R,2S,6R,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 124605069
[2-(3-nitrophenyl)-2-oxoethyl] 3-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 124628549
[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]acetate
CID 124714302
[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] 3-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 98122854

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 3-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate?
The IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 3-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate (CID 100885935) is [2-oxo-2-(4-phenylphenyl)ethyl] 3-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate.
What is the SMILES notation for [2-oxo-2-(4-phenylphenyl)ethyl] 3-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate?
The canonical SMILES for [2-oxo-2-(4-phenylphenyl)ethyl] 3-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate is O=C(CCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@H]2C1=O)OCC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenylphenyl)ethyl] 3-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate?
The InChIKey is DOTRBXSHNQVDTM-FVZFRCBOSA-N. The full InChI is InChI=1S/C26H23Br2NO5/c27-23-17-12-18(24(23)28)22-21(17)25(32)29(26(22)33)11-10-20(31)34-13-19(30)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,17-18,21-24H,10-13H2/t17-,18-,21-,22-,23+,24+/m1/s1.
What are the key properties of [2-oxo-2-(4-phenylphenyl)ethyl] 3-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate?
[2-oxo-2-(4-phenylphenyl)ethyl] 3-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate has a molecular weight of 589.28 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylphenyl)ethyl] 3-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate is sourced from PubChem (CID 100885935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).