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

C23H25FINO4 — CID 129187949

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

(2S)-2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 129187949) has the molecular formula C23H25FINO4 and a molecular weight of 525.36 g/mol. Its IUPAC name is (2S)-2-[2-(3-fluorophenyl)-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-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 129187949
• Molecular Formula: C23H25FINO4
• Molecular Weight: 525.36 g/mol
• Exact Mass: 525.08
• IUPAC Name: (2S)-2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1c(I)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2c1CN(c1cccc(F)c1)C(=O)C2
• InChI: InChI=1S/C23H25FINO4/c1-12-16-10-18(27)26(15-8-6-7-14(24)9-15)11-17(16)13(2)20(25)19(12)21(22(28)29)30-23(3,4)5/h6-9,21H,10-11H2,1-5H3,(H,28,29)/t21-/m0/s1
• InChIKey: RNKYUEDNQHXRFP-NRFANRHFSA-N
• XLogP: 5.08
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.36
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(3-fluorophenyl)-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-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 129187949) is (2S)-2-[2-(3-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c(I)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2c1CN(c1cccc(F)c1)C(=O)C2.

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

The InChIKey is RNKYUEDNQHXRFP-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25FINO4/c1-12-16-10-18(27)26(15-8-6-7-14(24)9-15)11-17(16)13(2)20(25)19(12)21(22(28)29)30-23(3,4)5/h6-9,21H,10-11H2,1-5H3,(H,28,29)/t21-/m0/s1.

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

(2S)-2-[2-(3-fluorophenyl)-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 525.36 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-(3-fluorophenyl)-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 129187949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).