11-(3,5-dimethylphenyl)-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C16H11F3N6O — CID 66498965

IUPAC11-(3,5-dimethylphenyl)-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1cc(C)cc(-n2ccc3c(nnc4nc(C(F)(F)F)nn43)c2=O)c1
InChIInChI=1S/C16H11F3N6O/c1-8-5-9(2)7-10(6-8)24-4-3-11-12(13(24)26)21-22-15-20-14(16(17,18)19)23-25(11)15/h3-7H,1-2H3
InChIKeyFHEHPDUCDASYCM-UHFFFAOYSA-N
MW360.30 g/mol
LogP2.46
Rot. Bonds1

About 11-(3,5-dimethylphenyl)-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-(3,5-dimethylphenyl)-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66498965) has the molecular formula C16H11F3N6O and a molecular weight of 360.30 g/mol. Its IUPAC name is 11-(3,5-dimethylphenyl)-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-(3,5-dimethylphenyl)-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID66498965
Molecular FormulaC16H11F3N6O
Molecular Weight360.30 g/mol
Exact Mass360.09
IUPAC Name11-(3,5-dimethylphenyl)-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1cc(C)cc(-n2ccc3c(nnc4nc(C(F)(F)F)nn43)c2=O)c1
InChIInChI=1S/C16H11F3N6O/c1-8-5-9(2)7-10(6-8)24-4-3-11-12(13(24)26)21-22-15-20-14(16(17,18)19)23-25(11)15/h3-7H,1-2H3
InChIKeyFHEHPDUCDASYCM-UHFFFAOYSA-N
XLogP2.46
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-(3,5-dimethylphenyl)-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(3,5-dimethylphenyl)-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-(3,5-dimethylphenyl)-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66498965) is 11-(3,5-dimethylphenyl)-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-(3,5-dimethylphenyl)-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-(3,5-dimethylphenyl)-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is Cc1cc(C)cc(-n2ccc3c(nnc4nc(C(F)(F)F)nn43)c2=O)c1.
What is the InChIKey of 11-(3,5-dimethylphenyl)-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is FHEHPDUCDASYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N6O/c1-8-5-9(2)7-10(6-8)24-4-3-11-12(13(24)26)21-22-15-20-14(16(17,18)19)23-25(11)15/h3-7H,1-2H3.
What are the key properties of 11-(3,5-dimethylphenyl)-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-(3,5-dimethylphenyl)-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 360.30 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,5-dimethylphenyl)-4-(trifluoromethyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 66498965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).