(1R,9S)-11-(2-phenoxyacetyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C26H23F3N2O3 — CID 9424494

About (1R,9S)-11-(2-phenoxyacetyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(2-phenoxyacetyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 9424494) has the molecular formula C26H23F3N2O3 and a molecular weight of 468.48 g/mol. Its IUPAC name is (1R,9S)-11-(2-phenoxyacetyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-11-(2-phenoxyacetyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 9424494
• Molecular Formula: C26H23F3N2O3
• Molecular Weight: 468.48 g/mol
• Exact Mass: 468.17
• IUPAC Name: (1R,9S)-11-(2-phenoxyacetyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C(COc1ccccc1)N1C[C@@H]2C[C@H](C1)c1ccc(-c3cccc(C(F)(F)F)c3)c(=O)n1C2
• InChI: InChI=1S/C26H23F3N2O3/c27-26(28,29)20-6-4-5-18(12-20)22-9-10-23-19-11-17(14-31(23)25(22)33)13-30(15-19)24(32)16-34-21-7-2-1-3-8-21/h1-10,12,17,19H,11,13-16H2/t17-,19+/m0/s1
• InChIKey: JAYZYGPLYXVWJO-PKOBYXMFSA-N
• XLogP: 4.56
• TPSA: 51.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.48
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(2-phenoxyacetyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-11-(2-phenoxyacetyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 9424494) is (1R,9S)-11-(2-phenoxyacetyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-11-(2-phenoxyacetyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-11-(2-phenoxyacetyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(COc1ccccc1)N1C[C@@H]2C[C@H](C1)c1ccc(-c3cccc(C(F)(F)F)c3)c(=O)n1C2.

What is the InChIKey of (1R,9S)-11-(2-phenoxyacetyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is JAYZYGPLYXVWJO-PKOBYXMFSA-N. The full InChI is InChI=1S/C26H23F3N2O3/c27-26(28,29)20-6-4-5-18(12-20)22-9-10-23-19-11-17(14-31(23)25(22)33)13-30(15-19)24(32)16-34-21-7-2-1-3-8-21/h1-10,12,17,19H,11,13-16H2/t17-,19+/m0/s1.

What are the key properties of (1R,9S)-11-(2-phenoxyacetyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-11-(2-phenoxyacetyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 468.48 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-11-(2-phenoxyacetyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 9424494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).