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

C23H20N2O4 — CID 3721608

IUPAC3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(NC(=O)c2cccc(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)c1
InChIInChI=1S/C23H20N2O4/c1-29-18-7-3-5-16(12-18)24-21(26)15-4-2-6-17(11-15)25-22(27)19-13-8-9-14(10-13)20(19)23(25)28/h2-9,11-14,19-20H,10H2,1H3,(H,24,26)
InChIKeyJSFAASBRDOCVHH-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.26
Rot. Bonds4

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

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-methoxyphenyl)benzamide (PubChem CID 3721608) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-methoxyphenyl)benzamide.

Molecular Properties

Compound Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-methoxyphenyl)benzamide
PubChem CID3721608
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(NC(=O)c2cccc(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)c1
InChIInChI=1S/C23H20N2O4/c1-29-18-7-3-5-16(12-18)24-21(26)15-4-2-6-17(11-15)25-22(27)19-13-8-9-14(10-13)20(19)23(25)28/h2-9,11-14,19-20H,10H2,1H3,(H,24,26)
InChIKeyJSFAASBRDOCVHH-UHFFFAOYSA-N
XLogP3.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-methoxyphenyl)benzamide?
The IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-methoxyphenyl)benzamide (CID 3721608) is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-methoxyphenyl)benzamide.
What is the SMILES notation for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-methoxyphenyl)benzamide?
The canonical SMILES for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-methoxyphenyl)benzamide is COc1cccc(NC(=O)c2cccc(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)c1.
What is the InChIKey of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-methoxyphenyl)benzamide?
The InChIKey is JSFAASBRDOCVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4/c1-29-18-7-3-5-16(12-18)24-21(26)15-4-2-6-17(11-15)25-22(27)19-13-8-9-14(10-13)20(19)23(25)28/h2-9,11-14,19-20H,10H2,1H3,(H,24,26).
What are the key properties of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-methoxyphenyl)benzamide?
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-methoxyphenyl)benzamide has a molecular weight of 388.42 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 3721608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).