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

C33H34FNO5 — CID 77466364

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

2-[7-benzyl-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 77466364) has the molecular formula C33H34FNO5 and a molecular weight of 543.64 g/mol. Its IUPAC name is 2-[7-benzyl-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[7-benzyl-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 77466364
• Molecular Formula: C33H34FNO5
• Molecular Weight: 543.64 g/mol
• Exact Mass: 543.24
• IUPAC Name: 2-[7-benzyl-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1c(-c2c(C(OC(C)(C)C)C(=O)O)n(C)c(=O)c3cc(Cc4ccccc4)ccc23)cc(F)c2c1CCCO2
• InChI: InChI=1S/C33H34FNO5/c1-19-22-12-9-15-39-29(22)26(34)18-24(19)27-23-14-13-21(16-20-10-7-6-8-11-20)17-25(23)31(36)35(5)28(27)30(32(37)38)40-33(2,3)4/h6-8,10-11,13-14,17-18,30H,9,12,15-16H2,1-5H3,(H,37,38)
• InChIKey: MQUGOLPOMZKGPO-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 77.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.64
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[7-benzyl-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 77466364) is 2-[7-benzyl-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for 2-[7-benzyl-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c(-c2c(C(OC(C)(C)C)C(=O)O)n(C)c(=O)c3cc(Cc4ccccc4)ccc23)cc(F)c2c1CCCO2.

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

The InChIKey is MQUGOLPOMZKGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FNO5/c1-19-22-12-9-15-39-29(22)26(34)18-24(19)27-23-14-13-21(16-20-10-7-6-8-11-20)17-25(23)31(36)35(5)28(27)30(32(37)38)40-33(2,3)4/h6-8,10-11,13-14,17-18,30H,9,12,15-16H2,1-5H3,(H,37,38).

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

2-[7-benzyl-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 543.64 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-benzyl-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 77466364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).