[2-(4-bromophenyl)-2-oxoethyl] 2-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate

C25H22BrNO5 — CID 124724698

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
SMILESO=C(CN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]2C1=O)[C@@H](c1ccccc1)C3)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C25H22BrNO5/c26-17-8-6-15(7-9-17)20(28)13-32-21(29)12-27-24(30)22-16-10-18(14-4-2-1-3-5-14)19(11-16)23(22)25(27)31/h1-9,16,18-19,22-23H,10-13H2/t16-,18+,19+,22+,23+/m0/s1
InChIKeyZQIUMJLZKOEGSC-GXRBAXLWSA-N
MW496.36 g/mol
LogP3.60
Rot. Bonds6

About [2-(4-bromophenyl)-2-oxoethyl] 2-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate

[2-(4-bromophenyl)-2-oxoethyl] 2-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate (PubChem CID 124724698) has the molecular formula C25H22BrNO5 and a molecular weight of 496.36 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
PubChem CID124724698
Molecular FormulaC25H22BrNO5
Molecular Weight496.36 g/mol
Exact Mass495.07
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
SMILESO=C(CN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]2C1=O)[C@@H](c1ccccc1)C3)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C25H22BrNO5/c26-17-8-6-15(7-9-17)20(28)13-32-21(29)12-27-24(30)22-16-10-18(14-4-2-1-3-5-14)19(11-16)23(22)25(27)31/h1-9,16,18-19,22-23H,10-13H2/t16-,18+,19+,22+,23+/m0/s1
InChIKeyZQIUMJLZKOEGSC-GXRBAXLWSA-N
XLogP3.60
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.36
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(4-bromophenyl)-2-oxoethyl] 2-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate with MolForge

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Related Compounds

[2-(4-methylphenyl)-2-oxoethyl] 2-[(1R,2R,6R,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 98280614
[2-(4-fluorophenyl)-2-oxoethyl] 2-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 124713287
2-[(1R,2R,6R,7S,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid
CID 51980319
2-[(1R,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid
CID 98178074
2-[(1R,2S,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid
CID 98178072
[2-(4-bromophenyl)-2-oxoethyl] 2-[(3aR,5S,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 98165913
N-(4-bromophenyl)-2-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
CID 124722957
[2-(4-bromophenyl)-2-oxoethyl] 2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
CID 124762932
phenacyl 4-[(1S,2R,6R,7S,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98183317
[2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 5021920
[2-(4-methylphenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98280802
[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

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate (CID 124724698) is [2-(4-bromophenyl)-2-oxoethyl] 2-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate is O=C(CN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]2C1=O)[C@@H](c1ccccc1)C3)OCC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate?
The InChIKey is ZQIUMJLZKOEGSC-GXRBAXLWSA-N. The full InChI is InChI=1S/C25H22BrNO5/c26-17-8-6-15(7-9-17)20(28)13-32-21(29)12-27-24(30)22-16-10-18(14-4-2-1-3-5-14)19(11-16)23(22)25(27)31/h1-9,16,18-19,22-23H,10-13H2/t16-,18+,19+,22+,23+/m0/s1.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate?
[2-(4-bromophenyl)-2-oxoethyl] 2-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate has a molecular weight of 496.36 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 2-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate is sourced from PubChem (CID 124724698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).