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

C20H22N2O5 — CID 3240496

IUPAC9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESCOc1cc(N2C(=O)NC3CC2(C)Oc2ccccc23)cc(OC)c1OC
InChIInChI=1S/C20H22N2O5/c1-20-11-14(13-7-5-6-8-15(13)27-20)21-19(23)22(20)12-9-16(24-2)18(26-4)17(10-12)25-3/h5-10,14H,11H2,1-4H3,(H,21,23)
InChIKeyHBJZWPUJXAUVIO-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.48
Rot. Bonds4

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

9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (PubChem CID 3240496) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is 9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.

Molecular Properties

Compound Name9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
PubChem CID3240496
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESCOc1cc(N2C(=O)NC3CC2(C)Oc2ccccc23)cc(OC)c1OC
InChIInChI=1S/C20H22N2O5/c1-20-11-14(13-7-5-6-8-15(13)27-20)21-19(23)22(20)12-9-16(24-2)18(26-4)17(10-12)25-3/h5-10,14H,11H2,1-4H3,(H,21,23)
InChIKeyHBJZWPUJXAUVIO-UHFFFAOYSA-N
XLogP3.48
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The IUPAC name of 9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (CID 3240496) is 9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.
What is the SMILES notation for 9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The canonical SMILES for 9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is COc1cc(N2C(=O)NC3CC2(C)Oc2ccccc23)cc(OC)c1OC.
What is the InChIKey of 9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The InChIKey is HBJZWPUJXAUVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-20-11-14(13-7-5-6-8-15(13)27-20)21-19(23)22(20)12-9-16(24-2)18(26-4)17(10-12)25-3/h5-10,14H,11H2,1-4H3,(H,21,23).
What are the key properties of 9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one has a molecular weight of 370.41 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is sourced from PubChem (CID 3240496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).