4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-naphthalen-1-ylbenzamide

C27H22N2O3 — CID 53276628

IUPAC4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-naphthalen-1-ylbenzamide
SMILESO=C(Nc1cccc2ccccc12)c1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1
InChIInChI=1S/C27H22N2O3/c30-25(28-22-7-3-5-16-4-1-2-6-21(16)22)19-12-14-20(15-13-19)29-26(31)23-17-8-9-18(11-10-17)24(23)27(29)32/h1-9,12-15,17-18,23-24H,10-11H2,(H,28,30)
InChIKeyMHVWZVWVMHLUMZ-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.79
Rot. Bonds3

About 4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-naphthalen-1-ylbenzamide

4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-naphthalen-1-ylbenzamide (PubChem CID 53276628) has the molecular formula C27H22N2O3 and a molecular weight of 422.48 g/mol. Its IUPAC name is 4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-naphthalen-1-ylbenzamide.

Molecular Properties

Compound Name4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-naphthalen-1-ylbenzamide
PubChem CID53276628
Molecular FormulaC27H22N2O3
Molecular Weight422.48 g/mol
Exact Mass422.16
IUPAC Name4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-naphthalen-1-ylbenzamide
SMILESO=C(Nc1cccc2ccccc12)c1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1
InChIInChI=1S/C27H22N2O3/c30-25(28-22-7-3-5-16-4-1-2-6-21(16)22)19-12-14-20(15-13-19)29-26(31)23-17-8-9-18(11-10-17)24(23)27(29)32/h1-9,12-15,17-18,23-24H,10-11H2,(H,28,30)
InChIKeyMHVWZVWVMHLUMZ-UHFFFAOYSA-N
XLogP4.79
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.79
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

4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-hydroxyphenyl)benzamide
CID 124715550
N-naphthalen-1-yl-4-(2-oxo-1,3-oxazolidin-3-yl)benzamide
CID 46460042
N-benzyl-4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide
CID 53276683
N-(2,6-dimethylphenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide
CID 53276686
N-(2-chlorophenyl)-4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 7377451
N-(2,3-dimethylphenyl)-4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 21176059
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-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoic acid
CID 2859933
4-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 21174223
(1S,2R,6R,7S)-4-(4-acetylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99719477
4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 124775313
4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 98119155

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-naphthalen-1-ylbenzamide?
The IUPAC name of 4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-naphthalen-1-ylbenzamide (CID 53276628) is 4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-naphthalen-1-ylbenzamide.
What is the SMILES notation for 4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-naphthalen-1-ylbenzamide?
The canonical SMILES for 4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-naphthalen-1-ylbenzamide is O=C(Nc1cccc2ccccc12)c1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1.
What is the InChIKey of 4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-naphthalen-1-ylbenzamide?
The InChIKey is MHVWZVWVMHLUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O3/c30-25(28-22-7-3-5-16-4-1-2-6-21(16)22)19-12-14-20(15-13-19)29-26(31)23-17-8-9-18(11-10-17)24(23)27(29)32/h1-9,12-15,17-18,23-24H,10-11H2,(H,28,30).
What are the key properties of 4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-naphthalen-1-ylbenzamide?
4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-naphthalen-1-ylbenzamide has a molecular weight of 422.48 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-naphthalen-1-ylbenzamide is sourced from PubChem (CID 53276628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).