2-[2-(3,3-dimethylcyclohexyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C35H46FNO5 — CID 129187677

About 2-[2-(3,3-dimethylcyclohexyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2-(3,3-dimethylcyclohexyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 129187677) has the molecular formula C35H46FNO5 and a molecular weight of 579.75 g/mol. Its IUPAC name is 2-[2-(3,3-dimethylcyclohexyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(3,3-dimethylcyclohexyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 129187677
• Molecular Formula: C35H46FNO5
• Molecular Weight: 579.75 g/mol
• Exact Mass: 579.34
• IUPAC Name: 2-[2-(3,3-dimethylcyclohexyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1c(-c2c(C)c3c(c(C)c2C(OC(C)(C)C)C(=O)O)CC(=O)N(C2CCCC(C)(C)C2)C3)cc(F)c2c1CCCO2
• InChI: InChI=1S/C35H46FNO5/c1-19-23-12-10-14-41-31(23)27(36)15-25(19)29-21(3)26-18-37(22-11-9-13-35(7,8)17-22)28(38)16-24(26)20(2)30(29)32(33(39)40)42-34(4,5)6/h15,22,32H,9-14,16-18H2,1-8H3,(H,39,40)
• InChIKey: DQAFZIHZWNVQHR-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.75
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3-dimethylcyclohexyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[2-(3,3-dimethylcyclohexyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 129187677) is 2-[2-(3,3-dimethylcyclohexyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[2-(3,3-dimethylcyclohexyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[2-(3,3-dimethylcyclohexyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c(-c2c(C)c3c(c(C)c2C(OC(C)(C)C)C(=O)O)CC(=O)N(C2CCCC(C)(C)C2)C3)cc(F)c2c1CCCO2.

What is the InChIKey of 2-[2-(3,3-dimethylcyclohexyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is DQAFZIHZWNVQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46FNO5/c1-19-23-12-10-14-41-31(23)27(36)15-25(19)29-21(3)26-18-37(22-11-9-13-35(7,8)17-22)28(38)16-24(26)20(2)30(29)32(33(39)40)42-34(4,5)6/h15,22,32H,9-14,16-18H2,1-8H3,(H,39,40).

What are the key properties of 2-[2-(3,3-dimethylcyclohexyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[2-(3,3-dimethylcyclohexyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 579.75 g/mol, XLogP of 7.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,3-dimethylcyclohexyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 129187677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).