3-(3-bromophenyl)-N-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide

C24H20Br2N2O3 — CID 54774573

IUPAC3-(3-bromophenyl)-N-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
SMILESO=C(CC(c1cccc(Br)c1)N1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc(Br)cc1
InChIInChI=1S/C24H20Br2N2O3/c25-16-6-8-18(9-7-16)27-20(29)12-19(13-2-1-3-17(26)11-13)28-23(30)21-14-4-5-15(10-14)22(21)24(28)31/h1-9,11,14-15,19,21-22H,10,12H2,(H,27,29)
InChIKeyFXOKCDBLDATRON-UHFFFAOYSA-N
MW544.24 g/mol
LogP5.09
Rot. Bonds5

About 3-(3-bromophenyl)-N-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide

3-(3-bromophenyl)-N-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide (PubChem CID 54774573) has the molecular formula C24H20Br2N2O3 and a molecular weight of 544.24 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide.

Molecular Properties

Compound Name3-(3-bromophenyl)-N-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
PubChem CID54774573
Molecular FormulaC24H20Br2N2O3
Molecular Weight544.24 g/mol
Exact Mass541.98
IUPAC Name3-(3-bromophenyl)-N-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
SMILESO=C(CC(c1cccc(Br)c1)N1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc(Br)cc1
InChIInChI=1S/C24H20Br2N2O3/c25-16-6-8-18(9-7-16)27-20(29)12-19(13-2-1-3-17(26)11-13)28-23(30)21-14-4-5-15(10-14)22(21)24(28)31/h1-9,11,14-15,19,21-22H,10,12H2,(H,27,29)
InChIKeyFXOKCDBLDATRON-UHFFFAOYSA-N
XLogP5.09
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.24
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(9-oxofluoren-2-yl)propanamide
CID 54775181
3-(3-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 54774637
3-(3-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 54774660
N,3-bis(4-chlorophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
CID 54774830
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-fluorophenyl)-N-pyridin-3-ylpropanamide
CID 54774639
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,3-bis(4-nitrophenyl)propanamide
CID 54775167
3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 54775205
3-(2-chlorophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-hydroxyphenyl)propanamide
CID 54774895
N-cyclohexyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-fluorophenyl)propanamide
CID 54774711
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-methoxyphenyl)-N-pyridin-2-ylpropanamide
CID 54774993
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-fluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 54774679
3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-diethylpropanamide
CID 54775195

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-N-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide?
The IUPAC name of 3-(3-bromophenyl)-N-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide (CID 54774573) is 3-(3-bromophenyl)-N-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide.
What is the SMILES notation for 3-(3-bromophenyl)-N-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide?
The canonical SMILES for 3-(3-bromophenyl)-N-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide is O=C(CC(c1cccc(Br)c1)N1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc(Br)cc1.
What is the InChIKey of 3-(3-bromophenyl)-N-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide?
The InChIKey is FXOKCDBLDATRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Br2N2O3/c25-16-6-8-18(9-7-16)27-20(29)12-19(13-2-1-3-17(26)11-13)28-23(30)21-14-4-5-15(10-14)22(21)24(28)31/h1-9,11,14-15,19,21-22H,10,12H2,(H,27,29).
What are the key properties of 3-(3-bromophenyl)-N-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide?
3-(3-bromophenyl)-N-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide has a molecular weight of 544.24 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-N-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide is sourced from PubChem (CID 54774573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).