(9R,13R)-4-(difluoromethyl)-5,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene

C13H17F2N3 — CID 69360749

IUPAC(9R,13R)-4-(difluoromethyl)-5,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene
SMILESCc1cc2c(nc1C(F)F)N1[C@@H](CNC[C@H]1C)C2
InChIInChI=1S/C13H17F2N3/c1-7-3-9-4-10-6-16-5-8(2)18(10)13(9)17-11(7)12(14)15/h3,8,10,12,16H,4-6H2,1-2H3/t8-,10-/m1/s1
InChIKeyIZJXLQOWELHCEP-PSASIEDQSA-N
MW253.30 g/mol
LogP2.05
Rot. Bonds1

About (9R,13R)-4-(difluoromethyl)-5,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene

(9R,13R)-4-(difluoromethyl)-5,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene (PubChem CID 69360749) has the molecular formula C13H17F2N3 and a molecular weight of 253.30 g/mol. Its IUPAC name is (9R,13R)-4-(difluoromethyl)-5,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name(9R,13R)-4-(difluoromethyl)-5,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene
PubChem CID69360749
Molecular FormulaC13H17F2N3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name(9R,13R)-4-(difluoromethyl)-5,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene
SMILESCc1cc2c(nc1C(F)F)N1[C@@H](CNC[C@H]1C)C2
InChIInChI=1S/C13H17F2N3/c1-7-3-9-4-10-6-16-5-8(2)18(10)13(9)17-11(7)12(14)15/h3,8,10,12,16H,4-6H2,1-2H3/t8-,10-/m1/s1
InChIKeyIZJXLQOWELHCEP-PSASIEDQSA-N
XLogP2.05
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (9R,13R)-4-(difluoromethyl)-5,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene 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 (9R,13R)-4-(difluoromethyl)-5,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene?
The IUPAC name of (9R,13R)-4-(difluoromethyl)-5,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene (CID 69360749) is (9R,13R)-4-(difluoromethyl)-5,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for (9R,13R)-4-(difluoromethyl)-5,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for (9R,13R)-4-(difluoromethyl)-5,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene is Cc1cc2c(nc1C(F)F)N1[C@@H](CNC[C@H]1C)C2.
What is the InChIKey of (9R,13R)-4-(difluoromethyl)-5,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene?
The InChIKey is IZJXLQOWELHCEP-PSASIEDQSA-N. The full InChI is InChI=1S/C13H17F2N3/c1-7-3-9-4-10-6-16-5-8(2)18(10)13(9)17-11(7)12(14)15/h3,8,10,12,16H,4-6H2,1-2H3/t8-,10-/m1/s1.
What are the key properties of (9R,13R)-4-(difluoromethyl)-5,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene?
(9R,13R)-4-(difluoromethyl)-5,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene has a molecular weight of 253.30 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13R)-4-(difluoromethyl)-5,13-dimethyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 69360749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).