12-[2-(trifluoromethyl)benzoyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C17H13F3N4O2 — CID 87052402

IUPAC12-[2-(trifluoromethyl)benzoyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(c1ccccc1C(F)(F)F)N1CCc2c(nc3cc[nH]n3c2=O)C1
InChIInChI=1S/C17H13F3N4O2/c18-17(19,20)12-4-2-1-3-10(12)15(25)23-8-6-11-13(9-23)22-14-5-7-21-24(14)16(11)26/h1-5,7,21H,6,8-9H2
InChIKeyAYNRVMCYUCFJEW-UHFFFAOYSA-N
MW362.31 g/mol
LogP2.24
Rot. Bonds1

About 12-[2-(trifluoromethyl)benzoyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

12-[2-(trifluoromethyl)benzoyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 87052402) has the molecular formula C17H13F3N4O2 and a molecular weight of 362.31 g/mol. Its IUPAC name is 12-[2-(trifluoromethyl)benzoyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name12-[2-(trifluoromethyl)benzoyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID87052402
Molecular FormulaC17H13F3N4O2
Molecular Weight362.31 g/mol
Exact Mass362.10
IUPAC Name12-[2-(trifluoromethyl)benzoyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(c1ccccc1C(F)(F)F)N1CCc2c(nc3cc[nH]n3c2=O)C1
InChIInChI=1S/C17H13F3N4O2/c18-17(19,20)12-4-2-1-3-10(12)15(25)23-8-6-11-13(9-23)22-14-5-7-21-24(14)16(11)26/h1-5,7,21H,6,8-9H2
InChIKeyAYNRVMCYUCFJEW-UHFFFAOYSA-N
XLogP2.24
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 12-[2-(trifluoromethyl)benzoyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-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 12-[2-(trifluoromethyl)benzoyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 12-[2-(trifluoromethyl)benzoyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 87052402) is 12-[2-(trifluoromethyl)benzoyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 12-[2-(trifluoromethyl)benzoyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 12-[2-(trifluoromethyl)benzoyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=C(c1ccccc1C(F)(F)F)N1CCc2c(nc3cc[nH]n3c2=O)C1.
What is the InChIKey of 12-[2-(trifluoromethyl)benzoyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is AYNRVMCYUCFJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O2/c18-17(19,20)12-4-2-1-3-10(12)15(25)23-8-6-11-13(9-23)22-14-5-7-21-24(14)16(11)26/h1-5,7,21H,6,8-9H2.
What are the key properties of 12-[2-(trifluoromethyl)benzoyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
12-[2-(trifluoromethyl)benzoyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 362.31 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-(trifluoromethyl)benzoyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 87052402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).