2-[2-(3-methoxyphenyl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one

C20H20N2O3 — CID 46226423

IUPAC2-[2-(3-methoxyphenyl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
SMILESCOc1cccc(CC(=O)N2CCc3cccc4c3C2CNC4=O)c1
InChIInChI=1S/C20H20N2O3/c1-25-15-6-2-4-13(10-15)11-18(23)22-9-8-14-5-3-7-16-19(14)17(22)12-21-20(16)24/h2-7,10,17H,8-9,11-12H2,1H3,(H,21,24)
InChIKeyDCGBIYGHABWOMG-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.11
Rot. Bonds3

About 2-[2-(3-methoxyphenyl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one

2-[2-(3-methoxyphenyl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one (PubChem CID 46226423) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-[2-(3-methoxyphenyl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one.

Molecular Properties

Compound Name2-[2-(3-methoxyphenyl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
PubChem CID46226423
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name2-[2-(3-methoxyphenyl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
SMILESCOc1cccc(CC(=O)N2CCc3cccc4c3C2CNC4=O)c1
InChIInChI=1S/C20H20N2O3/c1-25-15-6-2-4-13(10-15)11-18(23)22-9-8-14-5-3-7-16-19(14)17(22)12-21-20(16)24/h2-7,10,17H,8-9,11-12H2,1H3,(H,21,24)
InChIKeyDCGBIYGHABWOMG-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-(3-methoxyphenyl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
The IUPAC name of 2-[2-(3-methoxyphenyl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one (CID 46226423) is 2-[2-(3-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-(3-methoxyphenyl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
The canonical SMILES for 2-[2-(3-methoxyphenyl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one is COc1cccc(CC(=O)N2CCc3cccc4c3C2CNC4=O)c1.
What is the InChIKey of 2-[2-(3-methoxyphenyl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
The InChIKey is DCGBIYGHABWOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-25-15-6-2-4-13(10-15)11-18(23)22-9-8-14-5-3-7-16-19(14)17(22)12-21-20(16)24/h2-7,10,17H,8-9,11-12H2,1H3,(H,21,24).
What are the key properties of 2-[2-(3-methoxyphenyl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
2-[2-(3-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-(3-methoxyphenyl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one is sourced from PubChem (CID 46226423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).