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

C15H11F3N4O2 — CID 19916261

IUPAC4-cyclopropyl-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
SMILESCc1cc(C(F)(F)F)nc2nn3c(C(=O)O)cc(C4CC4)nc3c12
InChIInChI=1S/C15H11F3N4O2/c1-6-4-10(15(16,17)18)20-12-11(6)13-19-8(7-2-3-7)5-9(14(23)24)22(13)21-12/h4-5,7H,2-3H2,1H3,(H,23,24)
InChIKeyPLSRXYOCYNWVIO-UHFFFAOYSA-N
MW336.27 g/mol
LogP3.18
Rot. Bonds2

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

4-cyclopropyl-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid (PubChem CID 19916261) has the molecular formula C15H11F3N4O2 and a molecular weight of 336.27 g/mol. Its IUPAC name is 4-cyclopropyl-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid.

Molecular Properties

Compound Name4-cyclopropyl-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
PubChem CID19916261
Molecular FormulaC15H11F3N4O2
Molecular Weight336.27 g/mol
Exact Mass336.08
IUPAC Name4-cyclopropyl-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
SMILESCc1cc(C(F)(F)F)nc2nn3c(C(=O)O)cc(C4CC4)nc3c12
InChIInChI=1S/C15H11F3N4O2/c1-6-4-10(15(16,17)18)20-12-11(6)13-19-8(7-2-3-7)5-9(14(23)24)22(13)21-12/h4-5,7H,2-3H2,1H3,(H,23,24)
InChIKeyPLSRXYOCYNWVIO-UHFFFAOYSA-N
XLogP3.18
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid?
The IUPAC name of 4-cyclopropyl-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid (CID 19916261) is 4-cyclopropyl-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid.
What is the SMILES notation for 4-cyclopropyl-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid?
The canonical SMILES for 4-cyclopropyl-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid is Cc1cc(C(F)(F)F)nc2nn3c(C(=O)O)cc(C4CC4)nc3c12.
What is the InChIKey of 4-cyclopropyl-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid?
The InChIKey is PLSRXYOCYNWVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O2/c1-6-4-10(15(16,17)18)20-12-11(6)13-19-8(7-2-3-7)5-9(14(23)24)22(13)21-12/h4-5,7H,2-3H2,1H3,(H,23,24).
What are the key properties of 4-cyclopropyl-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid?
4-cyclopropyl-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid has a molecular weight of 336.27 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid is sourced from PubChem (CID 19916261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).