2-[2-(2-methoxyphenyl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one

C20H20N2O3 — CID 46226424

IUPAC2-[2-(2-methoxyphenyl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
SMILESCOc1ccccc1CC(=O)N1CCc2cccc3c2C1CNC3=O
InChIInChI=1S/C20H20N2O3/c1-25-17-8-3-2-5-14(17)11-18(23)22-10-9-13-6-4-7-15-19(13)16(22)12-21-20(15)24/h2-8,16H,9-12H2,1H3,(H,21,24)
InChIKeyBAXKWKQFMJVMKI-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.11
Rot. Bonds3

About 2-[2-(2-methoxyphenyl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one

2-[2-(2-methoxyphenyl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one (PubChem CID 46226424) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-[2-(2-methoxyphenyl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one.

Molecular Properties

Compound Name2-[2-(2-methoxyphenyl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
PubChem CID46226424
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name2-[2-(2-methoxyphenyl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
SMILESCOc1ccccc1CC(=O)N1CCc2cccc3c2C1CNC3=O
InChIInChI=1S/C20H20N2O3/c1-25-17-8-3-2-5-14(17)11-18(23)22-10-9-13-6-4-7-15-19(13)16(22)12-21-20(15)24/h2-8,16H,9-12H2,1H3,(H,21,24)
InChIKeyBAXKWKQFMJVMKI-UHFFFAOYSA-N
XLogP2.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyphenyl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
The IUPAC name of 2-[2-(2-methoxyphenyl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one (CID 46226424) is 2-[2-(2-methoxyphenyl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one.
What is the SMILES notation for 2-[2-(2-methoxyphenyl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
The canonical SMILES for 2-[2-(2-methoxyphenyl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one is COc1ccccc1CC(=O)N1CCc2cccc3c2C1CNC3=O.
What is the InChIKey of 2-[2-(2-methoxyphenyl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
The InChIKey is BAXKWKQFMJVMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-25-17-8-3-2-5-14(17)11-18(23)22-10-9-13-6-4-7-15-19(13)16(22)12-21-20(15)24/h2-8,16H,9-12H2,1H3,(H,21,24).
What are the key properties of 2-[2-(2-methoxyphenyl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
2-[2-(2-methoxyphenyl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one has a molecular weight of 336.39 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyphenyl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one is sourced from PubChem (CID 46226424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).