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

C23H21F3N2OS — CID 162876192

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

(1R,9R)-11-(thiophen-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 162876192) has the molecular formula C23H21F3N2OS and a molecular weight of 430.50 g/mol. Its IUPAC name is (1R,9R)-11-(thiophen-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9R)-11-(thiophen-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 162876192
• Molecular Formula: C23H21F3N2OS
• Molecular Weight: 430.50 g/mol
• Exact Mass: 430.13
• IUPAC Name: (1R,9R)-11-(thiophen-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=c1c(-c2cccc(C(F)(F)F)c2)ccc2n1C[C@@H]1C[C@@H]2CN(Cc2cccs2)C1
• InChI: InChI=1S/C23H21F3N2OS/c24-23(25,26)18-4-1-3-16(10-18)20-6-7-21-17-9-15(12-28(21)22(20)29)11-27(13-17)14-19-5-2-8-30-19/h1-8,10,15,17H,9,11-14H2/t15-,17-/m1/s1
• InChIKey: YCJRWCVCNYXUPZ-NVXWUHKLSA-N
• XLogP: 5.21
• TPSA: 25.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.50
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (1R,9R)-11-(thiophen-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 162876192) is (1R,9R)-11-(thiophen-2-ylmethyl)-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,9R)-11-(thiophen-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9R)-11-(thiophen-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1c(-c2cccc(C(F)(F)F)c2)ccc2n1C[C@@H]1C[C@@H]2CN(Cc2cccs2)C1.

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

The InChIKey is YCJRWCVCNYXUPZ-NVXWUHKLSA-N. The full InChI is InChI=1S/C23H21F3N2OS/c24-23(25,26)18-4-1-3-16(10-18)20-6-7-21-17-9-15(12-28(21)22(20)29)11-27(13-17)14-19-5-2-8-30-19/h1-8,10,15,17H,9,11-14H2/t15-,17-/m1/s1.

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

(1R,9R)-11-(thiophen-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 430.50 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-11-(thiophen-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 162876192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).