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

C30H36FNO5 — CID 77466337

About 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-7-(2-methylpropyl)-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)-2-methyl-7-(2-methylpropyl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 77466337) has the molecular formula C30H36FNO5 and a molecular weight of 509.62 g/mol. Its IUPAC name is 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-7-(2-methylpropyl)-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)-2-methyl-7-(2-methylpropyl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 77466337
• Molecular Formula: C30H36FNO5
• Molecular Weight: 509.62 g/mol
• Exact Mass: 509.26
• IUPAC Name: 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-7-(2-methylpropyl)-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(CC(C)C)ccc23)cc(F)c2c1CCCO2
• InChI: InChI=1S/C30H36FNO5/c1-16(2)13-18-10-11-20-22(14-18)28(33)32(7)25(27(29(34)35)37-30(4,5)6)24(20)21-15-23(31)26-19(17(21)3)9-8-12-36-26/h10-11,14-16,27H,8-9,12-13H2,1-7H3,(H,34,35)
• InChIKey: ULHPMEYLFARQCO-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 77.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.62
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-7-(2-methylpropyl)-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)-2-methyl-7-(2-methylpropyl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 77466337) is 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-7-(2-methylpropyl)-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)-2-methyl-7-(2-methylpropyl)-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)-2-methyl-7-(2-methylpropyl)-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(CC(C)C)ccc23)cc(F)c2c1CCCO2.

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

The InChIKey is ULHPMEYLFARQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FNO5/c1-16(2)13-18-10-11-20-22(14-18)28(33)32(7)25(27(29(34)35)37-30(4,5)6)24(20)21-15-23(31)26-19(17(21)3)9-8-12-36-26/h10-11,14-16,27H,8-9,12-13H2,1-7H3,(H,34,35).

What are the key properties of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-7-(2-methylpropyl)-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)-2-methyl-7-(2-methylpropyl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 509.62 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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)-2-methyl-7-(2-methylpropyl)-1-oxoisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 77466337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).