2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-(6-methoxy-3-pyridinyl)-2-methyl-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H33FN2O6 — CID 72661259

About 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-(6-methoxy-3-pyridinyl)-2-methyl-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-(6-methoxy-3-pyridinyl)-2-methyl-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 72661259) has the molecular formula C32H33FN2O6 and a molecular weight of 560.62 g/mol. Its IUPAC name is 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-(6-methoxy-3-pyridinyl)-2-methyl-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-(6-methoxy-3-pyridinyl)-2-methyl-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 72661259
• Molecular Formula: C32H33FN2O6
• Molecular Weight: 560.62 g/mol
• Exact Mass: 560.23
• IUPAC Name: 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-(6-methoxy-3-pyridinyl)-2-methyl-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: COc1ccc(-c2ccc3c(-c4cc(F)c5c(c4C)CCCO5)c(C(OC(C)(C)C)C(=O)O)n(C)c(=O)c3c2)cn1
• InChI: InChI=1S/C32H33FN2O6/c1-17-20-8-7-13-40-28(20)24(33)15-22(17)26-21-11-9-18(19-10-12-25(39-6)34-16-19)14-23(21)30(36)35(5)27(26)29(31(37)38)41-32(2,3)4/h9-12,14-16,29H,7-8,13H2,1-6H3,(H,37,38)
• InChIKey: IGRJOOAVAVOZMC-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 99.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.62
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-(6-methoxy-3-pyridinyl)-2-methyl-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 72661259) is 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-(6-methoxy-3-pyridinyl)-2-methyl-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-(6-methoxy-3-pyridinyl)-2-methyl-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COc1ccc(-c2ccc3c(-c4cc(F)c5c(c4C)CCCO5)c(C(OC(C)(C)C)C(=O)O)n(C)c(=O)c3c2)cn1.

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

The InChIKey is IGRJOOAVAVOZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN2O6/c1-17-20-8-7-13-40-28(20)24(33)15-22(17)26-21-11-9-18(19-10-12-25(39-6)34-16-19)14-23(21)30(36)35(5)27(26)29(31(37)38)41-32(2,3)4/h9-12,14-16,29H,7-8,13H2,1-6H3,(H,37,38).

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

2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-(6-methoxy-3-pyridinyl)-2-methyl-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 560.62 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-(6-methoxy-3-pyridinyl)-2-methyl-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 72661259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).