N-benzyl-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide

C20H20N2O3 — CID 651109

IUPACN-benzyl-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
SMILESCC12CC(c3ccccc3O1)C(C(=O)NCc1ccccc1)C(=O)N2
InChIInChI=1S/C20H20N2O3/c1-20-11-15(14-9-5-6-10-16(14)25-20)17(19(24)22-20)18(23)21-12-13-7-3-2-4-8-13/h2-10,15,17H,11-12H2,1H3,(H,21,23)(H,22,24)
InChIKeyBJEIAJDDINZWTF-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.33
Rot. Bonds3

About N-benzyl-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide

N-benzyl-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide (PubChem CID 651109) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is N-benzyl-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide.

Molecular Properties

Compound NameN-benzyl-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
PubChem CID651109
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC NameN-benzyl-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
SMILESCC12CC(c3ccccc3O1)C(C(=O)NCc1ccccc1)C(=O)N2
InChIInChI=1S/C20H20N2O3/c1-20-11-15(14-9-5-6-10-16(14)25-20)17(19(24)22-20)18(23)21-12-13-7-3-2-4-8-13/h2-10,15,17H,11-12H2,1H3,(H,21,23)(H,22,24)
InChIKeyBJEIAJDDINZWTF-UHFFFAOYSA-N
XLogP2.33
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.33
H-Bond Donors ≤ 52
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 N-benzyl-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The IUPAC name of N-benzyl-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide (CID 651109) is N-benzyl-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide.
What is the SMILES notation for N-benzyl-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The canonical SMILES for N-benzyl-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide is CC12CC(c3ccccc3O1)C(C(=O)NCc1ccccc1)C(=O)N2.
What is the InChIKey of N-benzyl-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The InChIKey is BJEIAJDDINZWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-20-11-15(14-9-5-6-10-16(14)25-20)17(19(24)22-20)18(23)21-12-13-7-3-2-4-8-13/h2-10,15,17H,11-12H2,1H3,(H,21,23)(H,22,24).
What are the key properties of N-benzyl-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
N-benzyl-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide has a molecular weight of 336.39 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide is sourced from PubChem (CID 651109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).