3-benzyl-1,10,10-trimethyl-4-(2,2,2-trifluoroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one

C20H23F3N2O — CID 69134229

IUPAC3-benzyl-1,10,10-trimethyl-4-(2,2,2-trifluoroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
SMILESCC12CCC(c3c1n(Cc1ccccc1)n(CC(F)(F)F)c3=O)C2(C)C
InChIInChI=1S/C20H23F3N2O/c1-18(2)14-9-10-19(18,3)16-15(14)17(26)25(12-20(21,22)23)24(16)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
InChIKeyTZHRYZWLPPCUFQ-UHFFFAOYSA-N
MW364.41 g/mol
LogP4.44
Rot. Bonds3

About 3-benzyl-1,10,10-trimethyl-4-(2,2,2-trifluoroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one

3-benzyl-1,10,10-trimethyl-4-(2,2,2-trifluoroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one (PubChem CID 69134229) has the molecular formula C20H23F3N2O and a molecular weight of 364.41 g/mol. Its IUPAC name is 3-benzyl-1,10,10-trimethyl-4-(2,2,2-trifluoroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one.

Molecular Properties

Compound Name3-benzyl-1,10,10-trimethyl-4-(2,2,2-trifluoroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
PubChem CID69134229
Molecular FormulaC20H23F3N2O
Molecular Weight364.41 g/mol
Exact Mass364.18
IUPAC Name3-benzyl-1,10,10-trimethyl-4-(2,2,2-trifluoroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
SMILESCC12CCC(c3c1n(Cc1ccccc1)n(CC(F)(F)F)c3=O)C2(C)C
InChIInChI=1S/C20H23F3N2O/c1-18(2)14-9-10-19(18,3)16-15(14)17(26)25(12-20(21,22)23)24(16)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
InChIKeyTZHRYZWLPPCUFQ-UHFFFAOYSA-N
XLogP4.44
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-benzyl-1,10,10-trimethyl-4-(2,2,2-trifluoroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-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 3-benzyl-1,10,10-trimethyl-4-(2,2,2-trifluoroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
The IUPAC name of 3-benzyl-1,10,10-trimethyl-4-(2,2,2-trifluoroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one (CID 69134229) is 3-benzyl-1,10,10-trimethyl-4-(2,2,2-trifluoroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one.
What is the SMILES notation for 3-benzyl-1,10,10-trimethyl-4-(2,2,2-trifluoroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
The canonical SMILES for 3-benzyl-1,10,10-trimethyl-4-(2,2,2-trifluoroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one is CC12CCC(c3c1n(Cc1ccccc1)n(CC(F)(F)F)c3=O)C2(C)C.
What is the InChIKey of 3-benzyl-1,10,10-trimethyl-4-(2,2,2-trifluoroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
The InChIKey is TZHRYZWLPPCUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O/c1-18(2)14-9-10-19(18,3)16-15(14)17(26)25(12-20(21,22)23)24(16)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3.
What are the key properties of 3-benzyl-1,10,10-trimethyl-4-(2,2,2-trifluoroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one?
3-benzyl-1,10,10-trimethyl-4-(2,2,2-trifluoroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one has a molecular weight of 364.41 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1,10,10-trimethyl-4-(2,2,2-trifluoroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one is sourced from PubChem (CID 69134229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).