8-[[8-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-isoquinolin-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid

C29H26F4N2O3 — CID 118526266

About 8-[[8-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-isoquinolin-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid

8-[[8-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-isoquinolin-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid (PubChem CID 118526266) has the molecular formula C29H26F4N2O3 and a molecular weight of 526.53 g/mol. Its IUPAC name is 8-[[8-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-isoquinolin-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-[[8-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-isoquinolin-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
• PubChem CID: 118526266
• Molecular Formula: C29H26F4N2O3
• Molecular Weight: 526.53 g/mol
• Exact Mass: 526.19
• IUPAC Name: 8-[[8-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-isoquinolin-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
• SMILES: CC1(C)CNC(c2ccccc2C(F)(F)F)c2c1ccc(COc1cc3c(cn1)C1C(C3)C1C(=O)O)c2F
• InChI: InChI=1S/C29H26F4N2O3/c1-28(2)13-35-26(16-5-3-4-6-19(16)29(31,32)33)24-20(28)8-7-14(25(24)30)12-38-21-10-15-9-17-22(18(15)11-34-21)23(17)27(36)37/h3-8,10-11,17,22-23,26,35H,9,12-13H2,1-2H3,(H,36,37)
• InChIKey: FFWXSLLPXIGJGX-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 71.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.53
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-[[8-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-isoquinolin-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?

The IUPAC name of 8-[[8-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-isoquinolin-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid (CID 118526266) is 8-[[8-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-isoquinolin-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid.

What is the SMILES notation for 8-[[8-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-isoquinolin-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?

The canonical SMILES for 8-[[8-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-isoquinolin-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid is CC1(C)CNC(c2ccccc2C(F)(F)F)c2c1ccc(COc1cc3c(cn1)C1C(C3)C1C(=O)O)c2F.

What is the InChIKey of 8-[[8-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-isoquinolin-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?

The InChIKey is FFWXSLLPXIGJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N2O3/c1-28(2)13-35-26(16-5-3-4-6-19(16)29(31,32)33)24-20(28)8-7-14(25(24)30)12-38-21-10-15-9-17-22(18(15)11-34-21)23(17)27(36)37/h3-8,10-11,17,22-23,26,35H,9,12-13H2,1-2H3,(H,36,37).

What are the key properties of 8-[[8-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-isoquinolin-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?

8-[[8-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-isoquinolin-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid has a molecular weight of 526.53 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[8-fluoro-4,4-dimethyl-1-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-isoquinolin-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid is sourced from PubChem (CID 118526266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).