(11R)-9,13-dimethyl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one

C14H17F3N4O — CID 167173502

IUPAC(11R)-9,13-dimethyl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one
SMILESCN1CCN2c3ncc(C(F)(F)F)cc3C(=O)N(C)C[C@H]2C1
InChIInChI=1S/C14H17F3N4O/c1-19-3-4-21-10(7-19)8-20(2)13(22)11-5-9(14(15,16)17)6-18-12(11)21/h5-6,10H,3-4,7-8H2,1-2H3/t10-/m1/s1
InChIKeyGWSYYFZIYRSWCL-SNVBAGLBSA-N
MW314.31 g/mol
LogP1.31
Rot. Bonds

About (11R)-9,13-dimethyl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one

(11R)-9,13-dimethyl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one (PubChem CID 167173502) has the molecular formula C14H17F3N4O and a molecular weight of 314.31 g/mol. Its IUPAC name is (11R)-9,13-dimethyl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one.

Molecular Properties

Compound Name(11R)-9,13-dimethyl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one
PubChem CID167173502
Molecular FormulaC14H17F3N4O
Molecular Weight314.31 g/mol
Exact Mass314.14
IUPAC Name(11R)-9,13-dimethyl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one
SMILESCN1CCN2c3ncc(C(F)(F)F)cc3C(=O)N(C)C[C@H]2C1
InChIInChI=1S/C14H17F3N4O/c1-19-3-4-21-10(7-19)8-20(2)13(22)11-5-9(14(15,16)17)6-18-12(11)21/h5-6,10H,3-4,7-8H2,1-2H3/t10-/m1/s1
InChIKeyGWSYYFZIYRSWCL-SNVBAGLBSA-N
XLogP1.31
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (11R)-9,13-dimethyl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one?
The IUPAC name of (11R)-9,13-dimethyl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one (CID 167173502) is (11R)-9,13-dimethyl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one.
What is the SMILES notation for (11R)-9,13-dimethyl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one?
The canonical SMILES for (11R)-9,13-dimethyl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one is CN1CCN2c3ncc(C(F)(F)F)cc3C(=O)N(C)C[C@H]2C1.
What is the InChIKey of (11R)-9,13-dimethyl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one?
The InChIKey is GWSYYFZIYRSWCL-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17F3N4O/c1-19-3-4-21-10(7-19)8-20(2)13(22)11-5-9(14(15,16)17)6-18-12(11)21/h5-6,10H,3-4,7-8H2,1-2H3/t10-/m1/s1.
What are the key properties of (11R)-9,13-dimethyl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one?
(11R)-9,13-dimethyl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one has a molecular weight of 314.31 g/mol, XLogP of 1.31, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-9,13-dimethyl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one is sourced from PubChem (CID 167173502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).