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

C21H24N2O3 — CID 6735840

IUPAC4-tert-butyl-N-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)NN2C(=O)C3C4C=CC(CC4)C3C2=O)cc1
InChIInChI=1S/C21H24N2O3/c1-21(2,3)15-10-8-14(9-11-15)18(24)22-23-19(25)16-12-4-5-13(7-6-12)17(16)20(23)26/h4-5,8-13,16-17H,6-7H2,1-3H3,(H,22,24)
InChIKeyLVWPPYFYYVDLAI-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.83
Rot. Bonds2

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

4-tert-butyl-N-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide (PubChem CID 6735840) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 4-tert-butyl-N-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide
PubChem CID6735840
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name4-tert-butyl-N-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)NN2C(=O)C3C4C=CC(CC4)C3C2=O)cc1
InChIInChI=1S/C21H24N2O3/c1-21(2,3)15-10-8-14(9-11-15)18(24)22-23-19(25)16-12-4-5-13(7-6-12)17(16)20(23)26/h4-5,8-13,16-17H,6-7H2,1-3H3,(H,22,24)
InChIKeyLVWPPYFYYVDLAI-UHFFFAOYSA-N
XLogP2.83
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.83
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-(dimethylamino)-N-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide
CID 6735800
N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-methylbenzamide
CID 23306320
N-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-4-(trifluoromethyl)benzamide
CID 25101755
N-[(1S,2R,6S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-(trifluoromethyl)benzamide
CID 66677717
4-bromo-N-[(2R,6S)-3,5-dioxo-4-azatetracyclo[5.4.2.02,6.08,10]tridec-12-en-4-yl]benzamide
CID 24999193
4-bromo-N-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98119767
N-[(1S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-methoxybenzamide
CID 131841737
N-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-methoxybenzamide
CID 124724686
4-chloro-N-[(1S,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 21174208
3-bromo-N-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 7322958
4-chloro-N-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98044767
N-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodecan-4-yl)benzamide
CID 126741209

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide?
The IUPAC name of 4-tert-butyl-N-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide (CID 6735840) is 4-tert-butyl-N-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide is CC(C)(C)c1ccc(C(=O)NN2C(=O)C3C4C=CC(CC4)C3C2=O)cc1.
What is the InChIKey of 4-tert-butyl-N-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide?
The InChIKey is LVWPPYFYYVDLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-21(2,3)15-10-8-14(9-11-15)18(24)22-23-19(25)16-12-4-5-13(7-6-12)17(16)20(23)26/h4-5,8-13,16-17H,6-7H2,1-3H3,(H,22,24).
What are the key properties of 4-tert-butyl-N-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide?
4-tert-butyl-N-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide has a molecular weight of 352.43 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide is sourced from PubChem (CID 6735840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).