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

C31H37FN2O5 — CID 77466318

About 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxo-7-piperidin-1-ylisoquinolin-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-1-oxo-7-piperidin-1-ylisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 77466318) has the molecular formula C31H37FN2O5 and a molecular weight of 536.64 g/mol. Its IUPAC name is 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxo-7-piperidin-1-ylisoquinolin-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-1-oxo-7-piperidin-1-ylisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 77466318
• Molecular Formula: C31H37FN2O5
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.27
• IUPAC Name: 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxo-7-piperidin-1-ylisoquinolin-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(N4CCCCC4)ccc23)cc(F)c2c1CCCO2
• InChI: InChI=1S/C31H37FN2O5/c1-18-20-10-9-15-38-27(20)24(32)17-22(18)25-21-12-11-19(34-13-7-6-8-14-34)16-23(21)29(35)33(5)26(25)28(30(36)37)39-31(2,3)4/h11-12,16-17,28H,6-10,13-15H2,1-5H3,(H,36,37)
• InChIKey: OWIRFNQHPCKEIG-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 81.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxo-7-piperidin-1-ylisoquinolin-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-1-oxo-7-piperidin-1-ylisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 77466318) is 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxo-7-piperidin-1-ylisoquinolin-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-1-oxo-7-piperidin-1-ylisoquinolin-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-1-oxo-7-piperidin-1-ylisoquinolin-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(N4CCCCC4)ccc23)cc(F)c2c1CCCO2.

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

The InChIKey is OWIRFNQHPCKEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN2O5/c1-18-20-10-9-15-38-27(20)24(32)17-22(18)25-21-12-11-19(34-13-7-6-8-14-34)16-23(21)29(35)33(5)26(25)28(30(36)37)39-31(2,3)4/h11-12,16-17,28H,6-10,13-15H2,1-5H3,(H,36,37).

What are the key properties of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methyl-1-oxo-7-piperidin-1-ylisoquinolin-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-1-oxo-7-piperidin-1-ylisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 536.64 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-1-oxo-7-piperidin-1-ylisoquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 77466318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).