methyl 4-(furan-2-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

C17H11F3N4O3 — CID 19916258

IUPACmethyl 4-(furan-2-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
SMILESCOC(=O)c1cc(-c2ccco2)nc2c3c(C)cc(C(F)(F)F)nc3nn12
InChIInChI=1S/C17H11F3N4O3/c1-8-6-12(17(18,19)20)22-14-13(8)15-21-9(11-4-3-5-27-11)7-10(16(25)26-2)24(15)23-14/h3-7H,1-2H3
InChIKeyVMBUMECZHUSFPL-UHFFFAOYSA-N
MW376.29 g/mol
LogP3.65
Rot. Bonds2

About methyl 4-(furan-2-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

methyl 4-(furan-2-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 (PubChem CID 19916258) has the molecular formula C17H11F3N4O3 and a molecular weight of 376.29 g/mol. Its IUPAC name is methyl 4-(furan-2-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.

Molecular Properties

Compound Namemethyl 4-(furan-2-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
PubChem CID19916258
Molecular FormulaC17H11F3N4O3
Molecular Weight376.29 g/mol
Exact Mass376.08
IUPAC Namemethyl 4-(furan-2-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
SMILESCOC(=O)c1cc(-c2ccco2)nc2c3c(C)cc(C(F)(F)F)nc3nn12
InChIInChI=1S/C17H11F3N4O3/c1-8-6-12(17(18,19)20)22-14-13(8)15-21-9(11-4-3-5-27-11)7-10(16(25)26-2)24(15)23-14/h3-7H,1-2H3
InChIKeyVMBUMECZHUSFPL-UHFFFAOYSA-N
XLogP3.65
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-(furan-2-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(furan-2-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?
The IUPAC name of methyl 4-(furan-2-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 19916258) is methyl 4-(furan-2-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.
What is the SMILES notation for methyl 4-(furan-2-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?
The canonical SMILES for methyl 4-(furan-2-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 is COC(=O)c1cc(-c2ccco2)nc2c3c(C)cc(C(F)(F)F)nc3nn12.
What is the InChIKey of methyl 4-(furan-2-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?
The InChIKey is VMBUMECZHUSFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O3/c1-8-6-12(17(18,19)20)22-14-13(8)15-21-9(11-4-3-5-27-11)7-10(16(25)26-2)24(15)23-14/h3-7H,1-2H3.
What are the key properties of methyl 4-(furan-2-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?
methyl 4-(furan-2-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 has a molecular weight of 376.29 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(furan-2-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 is sourced from PubChem (CID 19916258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).