3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-2-methylbenzoic acid

C20H20N2O4 — CID 18559368

IUPAC3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-2-methylbenzoic acid
SMILESCc1ccc2c(c1)C1CC(C)(O2)N(c2cccc(C(=O)O)c2C)C(=O)N1
InChIInChI=1S/C20H20N2O4/c1-11-7-8-17-14(9-11)15-10-20(3,26-17)22(19(25)21-15)16-6-4-5-13(12(16)2)18(23)24/h4-9,15H,10H2,1-3H3,(H,21,25)(H,23,24)
InChIKeyBJPRWWXSBAZTPA-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.77
Rot. Bonds2

About 3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-2-methylbenzoic acid

3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-2-methylbenzoic acid (PubChem CID 18559368) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-2-methylbenzoic acid
PubChem CID18559368
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-2-methylbenzoic acid
SMILESCc1ccc2c(c1)C1CC(C)(O2)N(c2cccc(C(=O)O)c2C)C(=O)N1
InChIInChI=1S/C20H20N2O4/c1-11-7-8-17-14(9-11)15-10-20(3,26-17)22(19(25)21-15)16-6-4-5-13(12(16)2)18(23)24/h4-9,15H,10H2,1-3H3,(H,21,25)(H,23,24)
InChIKeyBJPRWWXSBAZTPA-UHFFFAOYSA-N
XLogP3.77
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-2-methylbenzoic acid 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 3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-2-methylbenzoic acid?
The IUPAC name of 3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-2-methylbenzoic acid (CID 18559368) is 3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-2-methylbenzoic acid.
What is the SMILES notation for 3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-2-methylbenzoic acid?
The canonical SMILES for 3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-2-methylbenzoic acid is Cc1ccc2c(c1)C1CC(C)(O2)N(c2cccc(C(=O)O)c2C)C(=O)N1.
What is the InChIKey of 3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-2-methylbenzoic acid?
The InChIKey is BJPRWWXSBAZTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-11-7-8-17-14(9-11)15-10-20(3,26-17)22(19(25)21-15)16-6-4-5-13(12(16)2)18(23)24/h4-9,15H,10H2,1-3H3,(H,21,25)(H,23,24).
What are the key properties of 3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-2-methylbenzoic acid?
3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-2-methylbenzoic acid has a molecular weight of 352.39 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,9-dimethyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-2-methylbenzoic acid is sourced from PubChem (CID 18559368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).