(2S)-2-[7-(2-fluoroethoxy)-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C28H32FNO6 — CID 71596581

About (2S)-2-[7-(2-fluoroethoxy)-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[7-(2-fluoroethoxy)-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71596581) has the molecular formula C28H32FNO6 and a molecular weight of 497.56 g/mol. Its IUPAC name is (2S)-2-[7-(2-fluoroethoxy)-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[7-(2-fluoroethoxy)-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 71596581
• Molecular Formula: C28H32FNO6
• Molecular Weight: 497.56 g/mol
• Exact Mass: 497.22
• IUPAC Name: (2S)-2-[7-(2-fluoroethoxy)-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1c(-c2c([C@H](OC(C)(C)C)C(=O)O)n(C)c(=O)c3cc(OCCF)ccc23)ccc2c1CCCO2
• InChI: InChI=1S/C28H32FNO6/c1-16-18-7-6-13-35-22(18)11-10-19(16)23-20-9-8-17(34-14-12-29)15-21(20)26(31)30(5)24(23)25(27(32)33)36-28(2,3)4/h8-11,15,25H,6-7,12-14H2,1-5H3,(H,32,33)/t25-/m0/s1
• InChIKey: PXAYHYMBDVNMGO-VWLOTQADSA-N
• XLogP: 5.13
• TPSA: 86.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.56
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(2-fluoroethoxy)-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[7-(2-fluoroethoxy)-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71596581) is (2S)-2-[7-(2-fluoroethoxy)-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[7-(2-fluoroethoxy)-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[7-(2-fluoroethoxy)-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c(-c2c([C@H](OC(C)(C)C)C(=O)O)n(C)c(=O)c3cc(OCCF)ccc23)ccc2c1CCCO2.

What is the InChIKey of (2S)-2-[7-(2-fluoroethoxy)-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is PXAYHYMBDVNMGO-VWLOTQADSA-N. The full InChI is InChI=1S/C28H32FNO6/c1-16-18-7-6-13-35-22(18)11-10-19(16)23-20-9-8-17(34-14-12-29)15-21(20)26(31)30(5)24(23)25(27(32)33)36-28(2,3)4/h8-11,15,25H,6-7,12-14H2,1-5H3,(H,32,33)/t25-/m0/s1.

What are the key properties of (2S)-2-[7-(2-fluoroethoxy)-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[7-(2-fluoroethoxy)-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 497.56 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-(2-fluoroethoxy)-2-methyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71596581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).