methyl 8-phenyl-13-(trifluoromethyl)-3,9-diazatetracyclo[8.4.0.02,7.04,6]tetradeca-1(10),11,13-triene-5-carboxylate

C21H19F3N2O2 — CID 25072935

IUPACmethyl 8-phenyl-13-(trifluoromethyl)-3,9-diazatetracyclo[8.4.0.02,7.04,6]tetradeca-1(10),11,13-triene-5-carboxylate
SMILESCOC(=O)C1C2NC3c4cc(C(F)(F)F)ccc4NC(c4ccccc4)C3C21
InChIInChI=1S/C21H19F3N2O2/c1-28-20(27)16-14-15-17(10-5-3-2-4-6-10)25-13-8-7-11(21(22,23)24)9-12(13)18(15)26-19(14)16/h2-9,14-19,25-26H,1H3
InChIKeyHFGYDFWFFXVINY-UHFFFAOYSA-N
MW388.39 g/mol
LogP3.92
Rot. Bonds2

About methyl 8-phenyl-13-(trifluoromethyl)-3,9-diazatetracyclo[8.4.0.02,7.04,6]tetradeca-1(10),11,13-triene-5-carboxylate

methyl 8-phenyl-13-(trifluoromethyl)-3,9-diazatetracyclo[8.4.0.02,7.04,6]tetradeca-1(10),11,13-triene-5-carboxylate (PubChem CID 25072935) has the molecular formula C21H19F3N2O2 and a molecular weight of 388.39 g/mol. Its IUPAC name is methyl 8-phenyl-13-(trifluoromethyl)-3,9-diazatetracyclo[8.4.0.02,7.04,6]tetradeca-1(10),11,13-triene-5-carboxylate.

Molecular Properties

Compound Namemethyl 8-phenyl-13-(trifluoromethyl)-3,9-diazatetracyclo[8.4.0.02,7.04,6]tetradeca-1(10),11,13-triene-5-carboxylate
PubChem CID25072935
Molecular FormulaC21H19F3N2O2
Molecular Weight388.39 g/mol
Exact Mass388.14
IUPAC Namemethyl 8-phenyl-13-(trifluoromethyl)-3,9-diazatetracyclo[8.4.0.02,7.04,6]tetradeca-1(10),11,13-triene-5-carboxylate
SMILESCOC(=O)C1C2NC3c4cc(C(F)(F)F)ccc4NC(c4ccccc4)C3C21
InChIInChI=1S/C21H19F3N2O2/c1-28-20(27)16-14-15-17(10-5-3-2-4-6-10)25-13-8-7-11(21(22,23)24)9-12(13)18(15)26-19(14)16/h2-9,14-19,25-26H,1H3
InChIKeyHFGYDFWFFXVINY-UHFFFAOYSA-N
XLogP3.92
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 8-phenyl-13-(trifluoromethyl)-3,9-diazatetracyclo[8.4.0.02,7.04,6]tetradeca-1(10),11,13-triene-5-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 8-phenyl-13-(trifluoromethyl)-3,9-diazatetracyclo[8.4.0.02,7.04,6]tetradeca-1(10),11,13-triene-5-carboxylate?
The IUPAC name of methyl 8-phenyl-13-(trifluoromethyl)-3,9-diazatetracyclo[8.4.0.02,7.04,6]tetradeca-1(10),11,13-triene-5-carboxylate (CID 25072935) is methyl 8-phenyl-13-(trifluoromethyl)-3,9-diazatetracyclo[8.4.0.02,7.04,6]tetradeca-1(10),11,13-triene-5-carboxylate.
What is the SMILES notation for methyl 8-phenyl-13-(trifluoromethyl)-3,9-diazatetracyclo[8.4.0.02,7.04,6]tetradeca-1(10),11,13-triene-5-carboxylate?
The canonical SMILES for methyl 8-phenyl-13-(trifluoromethyl)-3,9-diazatetracyclo[8.4.0.02,7.04,6]tetradeca-1(10),11,13-triene-5-carboxylate is COC(=O)C1C2NC3c4cc(C(F)(F)F)ccc4NC(c4ccccc4)C3C21.
What is the InChIKey of methyl 8-phenyl-13-(trifluoromethyl)-3,9-diazatetracyclo[8.4.0.02,7.04,6]tetradeca-1(10),11,13-triene-5-carboxylate?
The InChIKey is HFGYDFWFFXVINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O2/c1-28-20(27)16-14-15-17(10-5-3-2-4-6-10)25-13-8-7-11(21(22,23)24)9-12(13)18(15)26-19(14)16/h2-9,14-19,25-26H,1H3.
What are the key properties of methyl 8-phenyl-13-(trifluoromethyl)-3,9-diazatetracyclo[8.4.0.02,7.04,6]tetradeca-1(10),11,13-triene-5-carboxylate?
methyl 8-phenyl-13-(trifluoromethyl)-3,9-diazatetracyclo[8.4.0.02,7.04,6]tetradeca-1(10),11,13-triene-5-carboxylate has a molecular weight of 388.39 g/mol, XLogP of 3.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-phenyl-13-(trifluoromethyl)-3,9-diazatetracyclo[8.4.0.02,7.04,6]tetradeca-1(10),11,13-triene-5-carboxylate is sourced from PubChem (CID 25072935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).