6-ethoxy-10-(4-methoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C20H22N2O4 — CID 3239050

IUPAC6-ethoxy-10-(4-methoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCCOc1cccc2c1OC1(C)CC2NC(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C20H22N2O4/c1-4-25-17-7-5-6-15-16-12-20(2,26-18(15)17)22(19(23)21-16)13-8-10-14(24-3)11-9-13/h5-11,16H,4,12H2,1-3H3,(H,21,23)
InChIKeyGRHOTBGQXWARMI-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.86
Rot. Bonds4

About 6-ethoxy-10-(4-methoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

6-ethoxy-10-(4-methoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 3239050) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 6-ethoxy-10-(4-methoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name6-ethoxy-10-(4-methoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID3239050
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name6-ethoxy-10-(4-methoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCCOc1cccc2c1OC1(C)CC2NC(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C20H22N2O4/c1-4-25-17-7-5-6-15-16-12-20(2,26-18(15)17)22(19(23)21-16)13-8-10-14(24-3)11-9-13/h5-11,16H,4,12H2,1-3H3,(H,21,23)
InChIKeyGRHOTBGQXWARMI-UHFFFAOYSA-N
XLogP3.86
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-10-(4-methoxyphenyl)-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-ethoxy-10-(4-methoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 3239050) is 6-ethoxy-10-(4-methoxyphenyl)-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-ethoxy-10-(4-methoxyphenyl)-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-ethoxy-10-(4-methoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is CCOc1cccc2c1OC1(C)CC2NC(=O)N1c1ccc(OC)cc1.
What is the InChIKey of 6-ethoxy-10-(4-methoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is GRHOTBGQXWARMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-4-25-17-7-5-6-15-16-12-20(2,26-18(15)17)22(19(23)21-16)13-8-10-14(24-3)11-9-13/h5-11,16H,4,12H2,1-3H3,(H,21,23).
What are the key properties of 6-ethoxy-10-(4-methoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
6-ethoxy-10-(4-methoxyphenyl)-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 354.41 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-10-(4-methoxyphenyl)-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 3239050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).