methyl 13-cyclopropyl-4-(2-fluorophenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate

C21H14F4N4O2 — CID 19916172

IUPACmethyl 13-cyclopropyl-4-(2-fluorophenyl)-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(-c2ccccc2F)nc2c3c(C4CC4)cc(C(F)(F)F)nc3nn12
InChIInChI=1S/C21H14F4N4O2/c1-31-20(30)15-9-14(11-4-2-3-5-13(11)22)26-19-17-12(10-6-7-10)8-16(21(23,24)25)27-18(17)28-29(15)19/h2-5,8-10H,6-7H2,1H3
InChIKeyUQWBFKZOUUXJMW-UHFFFAOYSA-N
MW430.36 g/mol
LogP4.77
Rot. Bonds3

About methyl 13-cyclopropyl-4-(2-fluorophenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate

methyl 13-cyclopropyl-4-(2-fluorophenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate (PubChem CID 19916172) has the molecular formula C21H14F4N4O2 and a molecular weight of 430.36 g/mol. Its IUPAC name is methyl 13-cyclopropyl-4-(2-fluorophenyl)-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 13-cyclopropyl-4-(2-fluorophenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
PubChem CID19916172
Molecular FormulaC21H14F4N4O2
Molecular Weight430.36 g/mol
Exact Mass430.11
IUPAC Namemethyl 13-cyclopropyl-4-(2-fluorophenyl)-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(-c2ccccc2F)nc2c3c(C4CC4)cc(C(F)(F)F)nc3nn12
InChIInChI=1S/C21H14F4N4O2/c1-31-20(30)15-9-14(11-4-2-3-5-13(11)22)26-19-17-12(10-6-7-10)8-16(21(23,24)25)27-18(17)28-29(15)19/h2-5,8-10H,6-7H2,1H3
InChIKeyUQWBFKZOUUXJMW-UHFFFAOYSA-N
XLogP4.77
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 13-cyclopropyl-4-(2-fluorophenyl)-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 13-cyclopropyl-4-(2-fluorophenyl)-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 13-cyclopropyl-4-(2-fluorophenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate (CID 19916172) is methyl 13-cyclopropyl-4-(2-fluorophenyl)-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 13-cyclopropyl-4-(2-fluorophenyl)-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 13-cyclopropyl-4-(2-fluorophenyl)-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(-c2ccccc2F)nc2c3c(C4CC4)cc(C(F)(F)F)nc3nn12.
What is the InChIKey of methyl 13-cyclopropyl-4-(2-fluorophenyl)-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 UQWBFKZOUUXJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N4O2/c1-31-20(30)15-9-14(11-4-2-3-5-13(11)22)26-19-17-12(10-6-7-10)8-16(21(23,24)25)27-18(17)28-29(15)19/h2-5,8-10H,6-7H2,1H3.
What are the key properties of methyl 13-cyclopropyl-4-(2-fluorophenyl)-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate?
methyl 13-cyclopropyl-4-(2-fluorophenyl)-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 430.36 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-cyclopropyl-4-(2-fluorophenyl)-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 19916172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).