3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(3-methylphenyl)benzamide

C25H22N2O3 — CID 3805821

IUPAC3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(3-methylphenyl)benzamide
SMILESCc1cccc(NC(=O)c2cccc(N3C(=O)C4C5C=CC(C6CC56)C4C3=O)c2)c1
InChIInChI=1S/C25H22N2O3/c1-13-4-2-6-15(10-13)26-23(28)14-5-3-7-16(11-14)27-24(29)21-17-8-9-18(20-12-19(17)20)22(21)25(27)30/h2-11,17-22H,12H2,1H3,(H,26,28)
InChIKeyPRLYJWJHXKEZHV-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.80
Rot. Bonds3

About 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(3-methylphenyl)benzamide

3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(3-methylphenyl)benzamide (PubChem CID 3805821) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(3-methylphenyl)benzamide.

Molecular Properties

Compound Name3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(3-methylphenyl)benzamide
PubChem CID3805821
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(3-methylphenyl)benzamide
SMILESCc1cccc(NC(=O)c2cccc(N3C(=O)C4C5C=CC(C6CC56)C4C3=O)c2)c1
InChIInChI=1S/C25H22N2O3/c1-13-4-2-6-15(10-13)26-23(28)14-5-3-7-16(11-14)27-24(29)21-17-8-9-18(20-12-19(17)20)22(21)25(27)30/h2-11,17-22H,12H2,1H3,(H,26,28)
InChIKeyPRLYJWJHXKEZHV-UHFFFAOYSA-N
XLogP3.80
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.80
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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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(3-methylphenyl)benzamide?
The IUPAC name of 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(3-methylphenyl)benzamide (CID 3805821) is 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(3-methylphenyl)benzamide.
What is the SMILES notation for 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(3-methylphenyl)benzamide?
The canonical SMILES for 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(3-methylphenyl)benzamide is Cc1cccc(NC(=O)c2cccc(N3C(=O)C4C5C=CC(C6CC56)C4C3=O)c2)c1.
What is the InChIKey of 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(3-methylphenyl)benzamide?
The InChIKey is PRLYJWJHXKEZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-13-4-2-6-15(10-13)26-23(28)14-5-3-7-16(11-14)27-24(29)21-17-8-9-18(20-12-19(17)20)22(21)25(27)30/h2-11,17-22H,12H2,1H3,(H,26,28).
What are the key properties of 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(3-methylphenyl)benzamide?
3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(3-methylphenyl)benzamide has a molecular weight of 398.46 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-N-(3-methylphenyl)benzamide is sourced from PubChem (CID 3805821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).