5,12-dimethyl-10-(trifluoromethyl)-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),2,4,9,11-pentaen-8-one

C12H9F3N4O — CID 8005173

IUPAC5,12-dimethyl-10-(trifluoromethyl)-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),2,4,9,11-pentaen-8-one
SMILESCc1cc(C(F)(F)F)c2c(=O)n3[nH]c(C)cc3nc2n1
InChIInChI=1S/C12H9F3N4O/c1-5-3-7(12(13,14)15)9-10(16-5)17-8-4-6(2)18-19(8)11(9)20/h3-4,18H,1-2H3
InChIKeyZUZAISKMGFOQQO-UHFFFAOYSA-N
MW282.23 g/mol
LogP2.21
Rot. Bonds

About 5,12-dimethyl-10-(trifluoromethyl)-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),2,4,9,11-pentaen-8-one

5,12-dimethyl-10-(trifluoromethyl)-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),2,4,9,11-pentaen-8-one (PubChem CID 8005173) has the molecular formula C12H9F3N4O and a molecular weight of 282.23 g/mol. Its IUPAC name is 5,12-dimethyl-10-(trifluoromethyl)-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),2,4,9,11-pentaen-8-one.

Molecular Properties

Compound Name5,12-dimethyl-10-(trifluoromethyl)-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),2,4,9,11-pentaen-8-one
PubChem CID8005173
Molecular FormulaC12H9F3N4O
Molecular Weight282.23 g/mol
Exact Mass282.07
IUPAC Name5,12-dimethyl-10-(trifluoromethyl)-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),2,4,9,11-pentaen-8-one
SMILESCc1cc(C(F)(F)F)c2c(=O)n3[nH]c(C)cc3nc2n1
InChIInChI=1S/C12H9F3N4O/c1-5-3-7(12(13,14)15)9-10(16-5)17-8-4-6(2)18-19(8)11(9)20/h3-4,18H,1-2H3
InChIKeyZUZAISKMGFOQQO-UHFFFAOYSA-N
XLogP2.21
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.23
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,12-dimethyl-10-(trifluoromethyl)-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),2,4,9,11-pentaen-8-one?
The IUPAC name of 5,12-dimethyl-10-(trifluoromethyl)-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),2,4,9,11-pentaen-8-one (CID 8005173) is 5,12-dimethyl-10-(trifluoromethyl)-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),2,4,9,11-pentaen-8-one.
What is the SMILES notation for 5,12-dimethyl-10-(trifluoromethyl)-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),2,4,9,11-pentaen-8-one?
The canonical SMILES for 5,12-dimethyl-10-(trifluoromethyl)-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),2,4,9,11-pentaen-8-one is Cc1cc(C(F)(F)F)c2c(=O)n3[nH]c(C)cc3nc2n1.
What is the InChIKey of 5,12-dimethyl-10-(trifluoromethyl)-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),2,4,9,11-pentaen-8-one?
The InChIKey is ZUZAISKMGFOQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O/c1-5-3-7(12(13,14)15)9-10(16-5)17-8-4-6(2)18-19(8)11(9)20/h3-4,18H,1-2H3.
What are the key properties of 5,12-dimethyl-10-(trifluoromethyl)-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),2,4,9,11-pentaen-8-one?
5,12-dimethyl-10-(trifluoromethyl)-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),2,4,9,11-pentaen-8-one has a molecular weight of 282.23 g/mol, XLogP of 2.21, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-dimethyl-10-(trifluoromethyl)-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),2,4,9,11-pentaen-8-one is sourced from PubChem (CID 8005173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).