methyl 4,13-dimethyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate

C14H11F3N4O2 — CID 29096465

IUPACmethyl 4,13-dimethyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
SMILESCOC(=O)c1cc(C)nc2c3c(C)cc(C(F)(F)F)nc3nn12
InChIInChI=1S/C14H11F3N4O2/c1-6-4-9(14(15,16)17)19-11-10(6)12-18-7(2)5-8(13(22)23-3)21(12)20-11/h4-5H,1-3H3
InChIKeyIWBGHBMDDTZDSJ-UHFFFAOYSA-N
MW324.26 g/mol
LogP2.70
Rot. Bonds1

About methyl 4,13-dimethyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate

methyl 4,13-dimethyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate (PubChem CID 29096465) has the molecular formula C14H11F3N4O2 and a molecular weight of 324.26 g/mol. Its IUPAC name is methyl 4,13-dimethyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate.

Molecular Properties

Compound Namemethyl 4,13-dimethyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
PubChem CID29096465
Molecular FormulaC14H11F3N4O2
Molecular Weight324.26 g/mol
Exact Mass324.08
IUPAC Namemethyl 4,13-dimethyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
SMILESCOC(=O)c1cc(C)nc2c3c(C)cc(C(F)(F)F)nc3nn12
InChIInChI=1S/C14H11F3N4O2/c1-6-4-9(14(15,16)17)19-11-10(6)12-18-7(2)5-8(13(22)23-3)21(12)20-11/h4-5H,1-3H3
InChIKeyIWBGHBMDDTZDSJ-UHFFFAOYSA-N
XLogP2.70
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4,13-dimethyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4,13-dimethyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate?
The IUPAC name of methyl 4,13-dimethyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate (CID 29096465) is methyl 4,13-dimethyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate.
What is the SMILES notation for methyl 4,13-dimethyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate?
The canonical SMILES for methyl 4,13-dimethyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate is COC(=O)c1cc(C)nc2c3c(C)cc(C(F)(F)F)nc3nn12.
What is the InChIKey of methyl 4,13-dimethyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate?
The InChIKey is IWBGHBMDDTZDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O2/c1-6-4-9(14(15,16)17)19-11-10(6)12-18-7(2)5-8(13(22)23-3)21(12)20-11/h4-5H,1-3H3.
What are the key properties of methyl 4,13-dimethyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate?
methyl 4,13-dimethyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate has a molecular weight of 324.26 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,13-dimethyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate is sourced from PubChem (CID 29096465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).