N-benzyl-4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide

C24H22N2O3 — CID 53276683

IUPACN-benzyl-4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide
SMILESO=C(NCc1ccccc1)c1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1
InChIInChI=1S/C24H22N2O3/c27-22(25-14-15-4-2-1-3-5-15)18-10-12-19(13-11-18)26-23(28)20-16-6-7-17(9-8-16)21(20)24(26)29/h1-7,10-13,16-17,20-21H,8-9,14H2,(H,25,27)
InChIKeyZDBKUKYSKPVZAI-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.32
Rot. Bonds4

About N-benzyl-4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide

N-benzyl-4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide (PubChem CID 53276683) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is N-benzyl-4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide.

Molecular Properties

Compound NameN-benzyl-4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide
PubChem CID53276683
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC NameN-benzyl-4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide
SMILESO=C(NCc1ccccc1)c1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1
InChIInChI=1S/C24H22N2O3/c27-22(25-14-15-4-2-1-3-5-15)18-10-12-19(13-11-18)26-23(28)20-16-6-7-17(9-8-16)21(20)24(26)29/h1-7,10-13,16-17,20-21H,8-9,14H2,(H,25,27)
InChIKeyZDBKUKYSKPVZAI-UHFFFAOYSA-N
XLogP3.32
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.32
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

N-benzyl-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 23314733
N-benzyl-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzamide
CID 2931769
4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-benzylbenzamide
CID 2180379
4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-benzylbenzamide
CID 2180377
4-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-benzylbenzamide
CID 7405591
4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-naphthalen-1-ylbenzamide
CID 53276628
4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoic acid
CID 2859933
4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 6354010
4-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 21174223
N-(2,6-dimethylphenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide
CID 53276686
N-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]-2,6-dimethylpiperidine-1-carboxamide
CID 66491090
N-benzyl-3-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98330332

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide?
The IUPAC name of N-benzyl-4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide (CID 53276683) is N-benzyl-4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide.
What is the SMILES notation for N-benzyl-4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide?
The canonical SMILES for N-benzyl-4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide is O=C(NCc1ccccc1)c1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1.
What is the InChIKey of N-benzyl-4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide?
The InChIKey is ZDBKUKYSKPVZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3/c27-22(25-14-15-4-2-1-3-5-15)18-10-12-19(13-11-18)26-23(28)20-16-6-7-17(9-8-16)21(20)24(26)29/h1-7,10-13,16-17,20-21H,8-9,14H2,(H,25,27).
What are the key properties of N-benzyl-4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide?
N-benzyl-4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide has a molecular weight of 386.45 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide is sourced from PubChem (CID 53276683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).