methyl 2-(11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl)acetate

C13H14N2O3 — CID 122393480

IUPACmethyl 2-(11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl)acetate
SMILESCOC(=O)CC1NC(=O)N2CCc3cccc1c32
InChIInChI=1S/C13H14N2O3/c1-18-11(16)7-10-9-4-2-3-8-5-6-15(12(8)9)13(17)14-10/h2-4,10H,5-7H2,1H3,(H,14,17)
InChIKeyPUJGHZXBIPWCFF-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.38
Rot. Bonds2

About methyl 2-(11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl)acetate

methyl 2-(11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl)acetate (PubChem CID 122393480) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is methyl 2-(11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl)acetate
PubChem CID122393480
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Namemethyl 2-(11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl)acetate
SMILESCOC(=O)CC1NC(=O)N2CCc3cccc1c32
InChIInChI=1S/C13H14N2O3/c1-18-11(16)7-10-9-4-2-3-8-5-6-15(12(8)9)13(17)14-10/h2-4,10H,5-7H2,1H3,(H,14,17)
InChIKeyPUJGHZXBIPWCFF-UHFFFAOYSA-N
XLogP1.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-(11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl)acetate 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 methyl 2-(11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl)acetate?
The IUPAC name of methyl 2-(11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl)acetate (CID 122393480) is methyl 2-(11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl)acetate.
What is the SMILES notation for methyl 2-(11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl)acetate?
The canonical SMILES for methyl 2-(11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl)acetate is COC(=O)CC1NC(=O)N2CCc3cccc1c32.
What is the InChIKey of methyl 2-(11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl)acetate?
The InChIKey is PUJGHZXBIPWCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-18-11(16)7-10-9-4-2-3-8-5-6-15(12(8)9)13(17)14-10/h2-4,10H,5-7H2,1H3,(H,14,17).
What are the key properties of methyl 2-(11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl)acetate?
methyl 2-(11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl)acetate has a molecular weight of 246.27 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl)acetate is sourced from PubChem (CID 122393480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).