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

C21H15F3N4O2 — CID 19916270

IUPACmethyl 13-cyclopropyl-4-phenyl-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(-c2ccccc2)nc2c3c(C4CC4)cc(C(F)(F)F)nc3nn12
InChIInChI=1S/C21H15F3N4O2/c1-30-20(29)15-10-14(12-5-3-2-4-6-12)25-19-17-13(11-7-8-11)9-16(21(22,23)24)26-18(17)27-28(15)19/h2-6,9-11H,7-8H2,1H3
InChIKeyDLXIAZRBEIJOKD-UHFFFAOYSA-N
MW412.37 g/mol
LogP4.63
Rot. Bonds3

About methyl 13-cyclopropyl-4-phenyl-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-phenyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate (PubChem CID 19916270) has the molecular formula C21H15F3N4O2 and a molecular weight of 412.37 g/mol. Its IUPAC name is methyl 13-cyclopropyl-4-phenyl-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-phenyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
PubChem CID19916270
Molecular FormulaC21H15F3N4O2
Molecular Weight412.37 g/mol
Exact Mass412.11
IUPAC Namemethyl 13-cyclopropyl-4-phenyl-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(-c2ccccc2)nc2c3c(C4CC4)cc(C(F)(F)F)nc3nn12
InChIInChI=1S/C21H15F3N4O2/c1-30-20(29)15-10-14(12-5-3-2-4-6-12)25-19-17-13(11-7-8-11)9-16(21(22,23)24)26-18(17)27-28(15)19/h2-6,9-11H,7-8H2,1H3
InChIKeyDLXIAZRBEIJOKD-UHFFFAOYSA-N
XLogP4.63
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 13-cyclopropyl-4-phenyl-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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Related Compounds

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
4,13-dicyclopropyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylic acid
CID 29096469
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
methyl 4-(1-ethylpyrazol-3-yl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
CID 19916221
methyl 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
CID 29091010
methyl 5-chloro-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-carboxylate
CID 29091568
methyl 3-bromo-5-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 19916288
methyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 673655
methyl 5-(4-fluorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 19916264
methyl 11,13-dimethyl-4-(3-nitrophenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
CID 19916129
methyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
CID 156828614
2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylic acid;methyl 2-cyclopropyl-6-(trifluoromethyl)pyridine-4-carboxylate
CID 162153894

Frequently Asked Questions

What is the IUPAC name of methyl 13-cyclopropyl-4-phenyl-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-phenyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate (CID 19916270) is methyl 13-cyclopropyl-4-phenyl-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-phenyl-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-phenyl-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(-c2ccccc2)nc2c3c(C4CC4)cc(C(F)(F)F)nc3nn12.
What is the InChIKey of methyl 13-cyclopropyl-4-phenyl-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 DLXIAZRBEIJOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2/c1-30-20(29)15-10-14(12-5-3-2-4-6-12)25-19-17-13(11-7-8-11)9-16(21(22,23)24)26-18(17)27-28(15)19/h2-6,9-11H,7-8H2,1H3.
What are the key properties of methyl 13-cyclopropyl-4-phenyl-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-phenyl-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 412.37 g/mol, XLogP of 4.63, 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-phenyl-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 19916270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).