(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[1-(3-fluoro-2-methylphenyl)ethenyl]-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C36H41F2NO4 — CID 145321575

About (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[1-(3-fluoro-2-methylphenyl)ethenyl]-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[1-(3-fluoro-2-methylphenyl)ethenyl]-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 145321575) has the molecular formula C36H41F2NO4 and a molecular weight of 589.72 g/mol. Its IUPAC name is (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[1-(3-fluoro-2-methylphenyl)ethenyl]-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[1-(3-fluoro-2-methylphenyl)ethenyl]-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 145321575
• Molecular Formula: C36H41F2NO4
• Molecular Weight: 589.72 g/mol
• Exact Mass: 589.30
• IUPAC Name: (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[1-(3-fluoro-2-methylphenyl)ethenyl]-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: C=C(c1cccc(F)c1C)N1CCc2c(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3cc(F)c4c(c3C)CCCO4)c(C)c2C1
• InChI: InChI=1S/C36H41F2NO4/c1-19-26-12-10-16-42-33(26)30(38)17-27(19)31-22(4)28-18-39(23(5)24-11-9-13-29(37)20(24)2)15-14-25(28)21(3)32(31)34(35(40)41)43-36(6,7)8/h9,11,13,17,34H,5,10,12,14-16,18H2,1-4,6-8H3,(H,40,41)/t34-/m0/s1
• InChIKey: ZLGLTJIXSREJRU-UMSFTDKQSA-N
• XLogP: 8.16
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.72
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[1-(3-fluoro-2-methylphenyl)ethenyl]-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 145321575) is (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[1-(3-fluoro-2-methylphenyl)ethenyl]-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[1-(3-fluoro-2-methylphenyl)ethenyl]-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is C=C(c1cccc(F)c1C)N1CCc2c(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3cc(F)c4c(c3C)CCCO4)c(C)c2C1.

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

The InChIKey is ZLGLTJIXSREJRU-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H41F2NO4/c1-19-26-12-10-16-42-33(26)30(38)17-27(19)31-22(4)28-18-39(23(5)24-11-9-13-29(37)20(24)2)15-14-25(28)21(3)32(31)34(35(40)41)43-36(6,7)8/h9,11,13,17,34H,5,10,12,14-16,18H2,1-4,6-8H3,(H,40,41)/t34-/m0/s1.

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

(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[1-(3-fluoro-2-methylphenyl)ethenyl]-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 589.72 g/mol, XLogP of 8.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[1-(3-fluoro-2-methylphenyl)ethenyl]-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 145321575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).