4-methoxy-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C15H18N2O3 — CID 106460295

IUPAC4-methoxy-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESC=CCN1C(=O)NC2CC1(C)Oc1ccc(OC)cc12
InChIInChI=1S/C15H18N2O3/c1-4-7-17-14(18)16-12-9-15(17,2)20-13-6-5-10(19-3)8-11(12)13/h4-6,8,12H,1,7,9H2,2-3H3,(H,16,18)
InChIKeyJSUCCOQUWQXLLS-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.45
Rot. Bonds3

About 4-methoxy-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

4-methoxy-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 106460295) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-methoxy-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name4-methoxy-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID106460295
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name4-methoxy-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESC=CCN1C(=O)NC2CC1(C)Oc1ccc(OC)cc12
InChIInChI=1S/C15H18N2O3/c1-4-7-17-14(18)16-12-9-15(17,2)20-13-6-5-10(19-3)8-11(12)13/h4-6,8,12H,1,7,9H2,2-3H3,(H,16,18)
InChIKeyJSUCCOQUWQXLLS-UHFFFAOYSA-N
XLogP2.45
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of 4-methoxy-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 106460295) is 4-methoxy-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for 4-methoxy-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for 4-methoxy-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is C=CCN1C(=O)NC2CC1(C)Oc1ccc(OC)cc12.
What is the InChIKey of 4-methoxy-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is JSUCCOQUWQXLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-4-7-17-14(18)16-12-9-15(17,2)20-13-6-5-10(19-3)8-11(12)13/h4-6,8,12H,1,7,9H2,2-3H3,(H,16,18).
What are the key properties of 4-methoxy-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
4-methoxy-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 274.32 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-9-methyl-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 106460295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).