N-(5-chloro-2-methylphenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzamide

C23H19ClN2O3 — CID 2924851

IUPACN-(5-chloro-2-methylphenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzamide
SMILESCc1ccc(Cl)cc1NC(=O)c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIInChI=1S/C23H19ClN2O3/c1-12-5-8-16(24)11-18(12)25-21(27)15-3-2-4-17(10-15)26-22(28)19-13-6-7-14(9-13)20(19)23(26)29/h2-8,10-11,13-14,19-20H,9H2,1H3,(H,25,27)
InChIKeyXHUBEDLTEFAYSG-UHFFFAOYSA-N
MW406.87 g/mol
LogP4.21
Rot. Bonds3

About N-(5-chloro-2-methylphenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzamide

N-(5-chloro-2-methylphenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzamide (PubChem CID 2924851) has the molecular formula C23H19ClN2O3 and a molecular weight of 406.87 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzamide
PubChem CID2924851
Molecular FormulaC23H19ClN2O3
Molecular Weight406.87 g/mol
Exact Mass406.11
IUPAC NameN-(5-chloro-2-methylphenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzamide
SMILESCc1ccc(Cl)cc1NC(=O)c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIInChI=1S/C23H19ClN2O3/c1-12-5-8-16(24)11-18(12)25-21(27)15-3-2-4-17(10-15)26-22(28)19-13-6-7-14(9-13)20(19)23(26)29/h2-8,10-11,13-14,19-20H,9H2,1H3,(H,25,27)
InChIKeyXHUBEDLTEFAYSG-UHFFFAOYSA-N
XLogP4.21
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.21
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-(5-chloro-2-methylphenyl)-3-[(1R,2R,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 98148427
N-(5-chloro-2-methylphenyl)-3-[(1R,2S,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 98253929
N-(2,3-dimethylphenyl)-3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 11947183
N-(3-chloro-2-methylphenyl)-3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 6552563
N-(3-chloro-2-methylphenyl)-3-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 7514543
N-(5-chloro-2-methylphenyl)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 124645767
N-(2,5-dichlorophenyl)-3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98106164
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-iodophenyl)benzamide
CID 2932126
N-(5-chloro-2-methylphenyl)-3-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 20997162
(1R,2R,6R,7R)-4-(3-acetylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124713521
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
N-(5-chloro-2-methylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 23306599

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzamide (CID 2924851) is N-(5-chloro-2-methylphenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzamide is Cc1ccc(Cl)cc1NC(=O)c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzamide?
The InChIKey is XHUBEDLTEFAYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3/c1-12-5-8-16(24)11-18(12)25-21(27)15-3-2-4-17(10-15)26-22(28)19-13-6-7-14(9-13)20(19)23(26)29/h2-8,10-11,13-14,19-20H,9H2,1H3,(H,25,27).
What are the key properties of N-(5-chloro-2-methylphenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzamide?
N-(5-chloro-2-methylphenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzamide has a molecular weight of 406.87 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzamide is sourced from PubChem (CID 2924851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).