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

C12H14N2O3 — CID 3661686

IUPAC6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCOc1cccc2c1OC1(C)CC2NC(=O)N1
InChIInChI=1S/C12H14N2O3/c1-12-6-8(13-11(15)14-12)7-4-3-5-9(16-2)10(7)17-12/h3-5,8H,6H2,1-2H3,(H2,13,14,15)
InChIKeyANNYQLWWOKDEJI-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.55
Rot. Bonds1

About 6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 3661686) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID3661686
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCOc1cccc2c1OC1(C)CC2NC(=O)N1
InChIInChI=1S/C12H14N2O3/c1-12-6-8(13-11(15)14-12)7-4-3-5-9(16-2)10(7)17-12/h3-5,8H,6H2,1-2H3,(H2,13,14,15)
InChIKeyANNYQLWWOKDEJI-UHFFFAOYSA-N
XLogP1.55
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of 6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 3661686) is 6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for 6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for 6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is COc1cccc2c1OC1(C)CC2NC(=O)N1.
What is the InChIKey of 6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is ANNYQLWWOKDEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-12-6-8(13-11(15)14-12)7-4-3-5-9(16-2)10(7)17-12/h3-5,8H,6H2,1-2H3,(H2,13,14,15).
What are the key properties of 6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 234.25 g/mol, XLogP of 1.55, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 3661686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).