12-benzoyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

C20H19NO3 — CID 6617370

IUPAC12-benzoyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESCN1C(=O)C(C(=O)c2ccccc2)C2CC1(C)Oc1ccccc12
InChIInChI=1S/C20H19NO3/c1-20-12-15(14-10-6-7-11-16(14)24-20)17(19(23)21(20)2)18(22)13-8-4-3-5-9-13/h3-11,15,17H,12H2,1-2H3
InChIKeyDJLUEENKKNDCPF-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.24
Rot. Bonds2

About 12-benzoyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

12-benzoyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (PubChem CID 6617370) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 12-benzoyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.

Molecular Properties

Compound Name12-benzoyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
PubChem CID6617370
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name12-benzoyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESCN1C(=O)C(C(=O)c2ccccc2)C2CC1(C)Oc1ccccc12
InChIInChI=1S/C20H19NO3/c1-20-12-15(14-10-6-7-11-16(14)24-20)17(19(23)21(20)2)18(22)13-8-4-3-5-9-13/h3-11,15,17H,12H2,1-2H3
InChIKeyDJLUEENKKNDCPF-UHFFFAOYSA-N
XLogP3.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.24
H-Bond Donors ≤ 50
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 12-benzoyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The IUPAC name of 12-benzoyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (CID 6617370) is 12-benzoyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.
What is the SMILES notation for 12-benzoyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The canonical SMILES for 12-benzoyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is CN1C(=O)C(C(=O)c2ccccc2)C2CC1(C)Oc1ccccc12.
What is the InChIKey of 12-benzoyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The InChIKey is DJLUEENKKNDCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-20-12-15(14-10-6-7-11-16(14)24-20)17(19(23)21(20)2)18(22)13-8-4-3-5-9-13/h3-11,15,17H,12H2,1-2H3.
What are the key properties of 12-benzoyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
12-benzoyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one has a molecular weight of 321.38 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzoyl-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is sourced from PubChem (CID 6617370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).