13-methyl-14-oxo-11-(trifluoromethyl)-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid

C12H12F3N5O3 — CID 146657506

IUPAC13-methyl-14-oxo-11-(trifluoromethyl)-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid
SMILESCN1N=C(C(F)(F)F)Cn2nc3c(c2C1=O)CN(C(=O)O)CC3
InChIInChI=1S/C12H12F3N5O3/c1-18-10(21)9-6-4-19(11(22)23)3-2-7(6)16-20(9)5-8(17-18)12(13,14)15/h2-5H2,1H3,(H,22,23)
InChIKeyDOEJDUBCXGYDIE-UHFFFAOYSA-N
MW331.25 g/mol
LogP0.92
Rot. Bonds

About 13-methyl-14-oxo-11-(trifluoromethyl)-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid

13-methyl-14-oxo-11-(trifluoromethyl)-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid (PubChem CID 146657506) has the molecular formula C12H12F3N5O3 and a molecular weight of 331.25 g/mol. Its IUPAC name is 13-methyl-14-oxo-11-(trifluoromethyl)-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid.

Molecular Properties

Compound Name13-methyl-14-oxo-11-(trifluoromethyl)-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid
PubChem CID146657506
Molecular FormulaC12H12F3N5O3
Molecular Weight331.25 g/mol
Exact Mass331.09
IUPAC Name13-methyl-14-oxo-11-(trifluoromethyl)-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid
SMILESCN1N=C(C(F)(F)F)Cn2nc3c(c2C1=O)CN(C(=O)O)CC3
InChIInChI=1S/C12H12F3N5O3/c1-18-10(21)9-6-4-19(11(22)23)3-2-7(6)16-20(9)5-8(17-18)12(13,14)15/h2-5H2,1H3,(H,22,23)
InChIKeyDOEJDUBCXGYDIE-UHFFFAOYSA-N
XLogP0.92
TPSA91.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 13-methyl-14-oxo-11-(trifluoromethyl)-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid?
The IUPAC name of 13-methyl-14-oxo-11-(trifluoromethyl)-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid (CID 146657506) is 13-methyl-14-oxo-11-(trifluoromethyl)-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid.
What is the SMILES notation for 13-methyl-14-oxo-11-(trifluoromethyl)-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid?
The canonical SMILES for 13-methyl-14-oxo-11-(trifluoromethyl)-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid is CN1N=C(C(F)(F)F)Cn2nc3c(c2C1=O)CN(C(=O)O)CC3.
What is the InChIKey of 13-methyl-14-oxo-11-(trifluoromethyl)-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid?
The InChIKey is DOEJDUBCXGYDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5O3/c1-18-10(21)9-6-4-19(11(22)23)3-2-7(6)16-20(9)5-8(17-18)12(13,14)15/h2-5H2,1H3,(H,22,23).
What are the key properties of 13-methyl-14-oxo-11-(trifluoromethyl)-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid?
13-methyl-14-oxo-11-(trifluoromethyl)-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid has a molecular weight of 331.25 g/mol, XLogP of 0.92, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-14-oxo-11-(trifluoromethyl)-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7,11-triene-4-carboxylic acid is sourced from PubChem (CID 146657506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).