[2-(4-bromophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate

C24H18BrNO5 — CID 98167100

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C24H18BrNO5/c25-17-7-3-13(4-8-17)19(27)12-31-24(30)14-5-9-18(10-6-14)26-22(28)20-15-1-2-16(11-15)21(20)23(26)29/h1-10,15-16,20-21H,11-12H2/t15-,16-,20+,21+/m0/s1
InChIKeyNIVFBFHACHPWMA-LVNJIZSUSA-N
MW480.31 g/mol
LogP3.80
Rot. Bonds5

About [2-(4-bromophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate

[2-(4-bromophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate (PubChem CID 98167100) has the molecular formula C24H18BrNO5 and a molecular weight of 480.31 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
PubChem CID98167100
Molecular FormulaC24H18BrNO5
Molecular Weight480.31 g/mol
Exact Mass479.04
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C24H18BrNO5/c25-17-7-3-13(4-8-17)19(27)12-31-24(30)14-5-9-18(10-6-14)26-22(28)20-15-1-2-16(11-15)21(20)23(26)29/h1-10,15-16,20-21H,11-12H2/t15-,16-,20+,21+/m0/s1
InChIKeyNIVFBFHACHPWMA-LVNJIZSUSA-N
XLogP3.80
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.31
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 23306476
[2-(4-bromophenyl)-2-oxoethyl] 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 3117995
[2-(4-bromophenyl)-2-oxoethyl] 4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98173911
[2-(4-bromophenyl)-2-oxoethyl] 4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98120530
[2-(4-bromophenyl)-2-oxoethyl] 4-[(3aR,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 11946541
[2-(4-bromophenyl)-2-oxoethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 7014559
(3,3-dimethyl-2-oxobutyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 4271692
phenacyl 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98134336
[2-(4-methylphenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
CID 4050415
phenacyl 4-[(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 124720840
(2-anilino-2-oxoethyl) 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 21175885
[2-(4-methylphenyl)-2-oxoethyl] 4-[(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 124713222

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate (CID 98167100) is [2-(4-bromophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate is O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
The InChIKey is NIVFBFHACHPWMA-LVNJIZSUSA-N. The full InChI is InChI=1S/C24H18BrNO5/c25-17-7-3-13(4-8-17)19(27)12-31-24(30)14-5-9-18(10-6-14)26-22(28)20-15-1-2-16(11-15)21(20)23(26)29/h1-10,15-16,20-21H,11-12H2/t15-,16-,20+,21+/m0/s1.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
[2-(4-bromophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate has a molecular weight of 480.31 g/mol, XLogP of 3.80, 5 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] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate is sourced from PubChem (CID 98167100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).