3-oxo-12-(2,2,2-trifluoroacetyl)-1,4,6,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile

C13H10F3N5O2 — CID 162549879

IUPAC3-oxo-12-(2,2,2-trifluoroacetyl)-1,4,6,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile
SMILESN#Cc1c2n(c3c(=O)[nH]cnc13)CCN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C13H10F3N5O2/c14-13(15,16)12(23)20-2-1-8-7(5-17)9-10(21(8)4-3-20)11(22)19-6-18-9/h6H,1-4H2,(H,18,19,22)
InChIKeyNPJUCLAKLPFYLS-UHFFFAOYSA-N
MW325.25 g/mol
LogP0.54
Rot. Bonds

About 3-oxo-12-(2,2,2-trifluoroacetyl)-1,4,6,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile

3-oxo-12-(2,2,2-trifluoroacetyl)-1,4,6,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile (PubChem CID 162549879) has the molecular formula C13H10F3N5O2 and a molecular weight of 325.25 g/mol. Its IUPAC name is 3-oxo-12-(2,2,2-trifluoroacetyl)-1,4,6,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile.

Molecular Properties

Compound Name3-oxo-12-(2,2,2-trifluoroacetyl)-1,4,6,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile
PubChem CID162549879
Molecular FormulaC13H10F3N5O2
Molecular Weight325.25 g/mol
Exact Mass325.08
IUPAC Name3-oxo-12-(2,2,2-trifluoroacetyl)-1,4,6,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile
SMILESN#Cc1c2n(c3c(=O)[nH]cnc13)CCN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C13H10F3N5O2/c14-13(15,16)12(23)20-2-1-8-7(5-17)9-10(21(8)4-3-20)11(22)19-6-18-9/h6H,1-4H2,(H,18,19,22)
InChIKeyNPJUCLAKLPFYLS-UHFFFAOYSA-N
XLogP0.54
TPSA94.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-oxo-12-(2,2,2-trifluoroacetyl)-1,4,6,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-12-(2,2,2-trifluoroacetyl)-1,4,6,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile?
The IUPAC name of 3-oxo-12-(2,2,2-trifluoroacetyl)-1,4,6,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile (CID 162549879) is 3-oxo-12-(2,2,2-trifluoroacetyl)-1,4,6,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile.
What is the SMILES notation for 3-oxo-12-(2,2,2-trifluoroacetyl)-1,4,6,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile?
The canonical SMILES for 3-oxo-12-(2,2,2-trifluoroacetyl)-1,4,6,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile is N#Cc1c2n(c3c(=O)[nH]cnc13)CCN(C(=O)C(F)(F)F)CC2.
What is the InChIKey of 3-oxo-12-(2,2,2-trifluoroacetyl)-1,4,6,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile?
The InChIKey is NPJUCLAKLPFYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N5O2/c14-13(15,16)12(23)20-2-1-8-7(5-17)9-10(21(8)4-3-20)11(22)19-6-18-9/h6H,1-4H2,(H,18,19,22).
What are the key properties of 3-oxo-12-(2,2,2-trifluoroacetyl)-1,4,6,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile?
3-oxo-12-(2,2,2-trifluoroacetyl)-1,4,6,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile has a molecular weight of 325.25 g/mol, XLogP of 0.54, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-12-(2,2,2-trifluoroacetyl)-1,4,6,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-8-carbonitrile is sourced from PubChem (CID 162549879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).