methyl (1R,9S)-9-methyl-11-oxo-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate

C20H17F3N2O4 — CID 98168234

About methyl (1R,9S)-9-methyl-11-oxo-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate

methyl (1R,9S)-9-methyl-11-oxo-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate (PubChem CID 98168234) has the molecular formula C20H17F3N2O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is methyl (1R,9S)-9-methyl-11-oxo-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,9S)-9-methyl-11-oxo-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
• PubChem CID: 98168234
• Molecular Formula: C20H17F3N2O4
• Molecular Weight: 406.36 g/mol
• Exact Mass: 406.11
• IUPAC Name: methyl (1R,9S)-9-methyl-11-oxo-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)[C@H]1C[C@](C)(O2)N(c2cccc(C(F)(F)F)c2)C(=O)N1
• InChI: InChI=1S/C20H17F3N2O4/c1-19-10-15(14-8-11(17(26)28-2)6-7-16(14)29-19)24-18(27)25(19)13-5-3-4-12(9-13)20(21,22)23/h3-9,15H,10H2,1-2H3,(H,24,27)/t15-,19+/m1/s1
• InChIKey: WGRQGRZNGPRYDB-BEFAXECRSA-N
• XLogP: 4.26
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.36
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9S)-9-methyl-11-oxo-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate?

The IUPAC name of methyl (1R,9S)-9-methyl-11-oxo-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate (CID 98168234) is methyl (1R,9S)-9-methyl-11-oxo-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate.

What is the SMILES notation for methyl (1R,9S)-9-methyl-11-oxo-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate?

The canonical SMILES for methyl (1R,9S)-9-methyl-11-oxo-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate is COC(=O)c1ccc2c(c1)[C@H]1C[C@](C)(O2)N(c2cccc(C(F)(F)F)c2)C(=O)N1.

What is the InChIKey of methyl (1R,9S)-9-methyl-11-oxo-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate?

The InChIKey is WGRQGRZNGPRYDB-BEFAXECRSA-N. The full InChI is InChI=1S/C20H17F3N2O4/c1-19-10-15(14-8-11(17(26)28-2)6-7-16(14)29-19)24-18(27)25(19)13-5-3-4-12(9-13)20(21,22)23/h3-9,15H,10H2,1-2H3,(H,24,27)/t15-,19+/m1/s1.

What are the key properties of methyl (1R,9S)-9-methyl-11-oxo-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate?

methyl (1R,9S)-9-methyl-11-oxo-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate has a molecular weight of 406.36 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,9S)-9-methyl-11-oxo-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate is sourced from PubChem (CID 98168234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).