(2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C24H27FINO5 — CID 129187914

About (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 129187914) has the molecular formula C24H27FINO5 and a molecular weight of 555.38 g/mol. Its IUPAC name is (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 129187914
• Molecular Formula: C24H27FINO5
• Molecular Weight: 555.38 g/mol
• Exact Mass: 555.09
• IUPAC Name: (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: COc1c(F)cccc1N1Cc2c(C)c(I)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2CC1=O
• InChI: InChI=1S/C24H27FINO5/c1-12-14-10-18(28)27(17-9-7-8-16(25)21(17)31-6)11-15(14)13(2)20(26)19(12)22(23(29)30)32-24(3,4)5/h7-9,22H,10-11H2,1-6H3,(H,29,30)/t22-/m0/s1
• InChIKey: TXMUIKUJROAXIQ-QFIPXVFZSA-N
• XLogP: 5.09
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.38
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 129187914) is (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COc1c(F)cccc1N1Cc2c(C)c(I)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2CC1=O.

What is the InChIKey of (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is TXMUIKUJROAXIQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H27FINO5/c1-12-14-10-18(28)27(17-9-7-8-16(25)21(17)31-6)11-15(14)13(2)20(26)19(12)22(23(29)30)32-24(3,4)5/h7-9,22H,10-11H2,1-6H3,(H,29,30)/t22-/m0/s1.

What are the key properties of (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 555.38 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-(3-fluoro-2-methoxyphenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 129187914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).