9,10-dimethyl-N-(4-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide

C21H22N2O3 — CID 23906193

IUPAC9,10-dimethyl-N-(4-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
SMILESCc1ccc(NC(=O)C2C(=O)N(C)C3(C)CC2c2ccccc2O3)cc1
InChIInChI=1S/C21H22N2O3/c1-13-8-10-14(11-9-13)22-19(24)18-16-12-21(2,23(3)20(18)25)26-17-7-5-4-6-15(16)17/h4-11,16,18H,12H2,1-3H3,(H,22,24)
InChIKeyKBZMNFGDKMFSQJ-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.30
Rot. Bonds2

About 9,10-dimethyl-N-(4-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide

9,10-dimethyl-N-(4-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide (PubChem CID 23906193) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 9,10-dimethyl-N-(4-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide.

Molecular Properties

Compound Name9,10-dimethyl-N-(4-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
PubChem CID23906193
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name9,10-dimethyl-N-(4-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
SMILESCc1ccc(NC(=O)C2C(=O)N(C)C3(C)CC2c2ccccc2O3)cc1
InChIInChI=1S/C21H22N2O3/c1-13-8-10-14(11-9-13)22-19(24)18-16-12-21(2,23(3)20(18)25)26-17-7-5-4-6-15(16)17/h4-11,16,18H,12H2,1-3H3,(H,22,24)
InChIKeyKBZMNFGDKMFSQJ-UHFFFAOYSA-N
XLogP3.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9,10-dimethyl-N-(4-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The IUPAC name of 9,10-dimethyl-N-(4-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide (CID 23906193) is 9,10-dimethyl-N-(4-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide.
What is the SMILES notation for 9,10-dimethyl-N-(4-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The canonical SMILES for 9,10-dimethyl-N-(4-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide is Cc1ccc(NC(=O)C2C(=O)N(C)C3(C)CC2c2ccccc2O3)cc1.
What is the InChIKey of 9,10-dimethyl-N-(4-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The InChIKey is KBZMNFGDKMFSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-13-8-10-14(11-9-13)22-19(24)18-16-12-21(2,23(3)20(18)25)26-17-7-5-4-6-15(16)17/h4-11,16,18H,12H2,1-3H3,(H,22,24).
What are the key properties of 9,10-dimethyl-N-(4-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
9,10-dimethyl-N-(4-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethyl-N-(4-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide is sourced from PubChem (CID 23906193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).