ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate

C21H26F2INO4 — CID 129194934

About ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate

ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate (PubChem CID 129194934) has the molecular formula C21H26F2INO4 and a molecular weight of 521.34 g/mol. Its IUPAC name is ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate
• PubChem CID: 129194934
• Molecular Formula: C21H26F2INO4
• Molecular Weight: 521.34 g/mol
• Exact Mass: 521.09
• IUPAC Name: ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate
• SMILES: CCOC(=O)[C@@H](O)c1c(C)c2c(c(C)c1I)CN(C1CCCC(F)(F)C1)C(=O)C2
• InChI: InChI=1S/C21H26F2INO4/c1-4-29-20(28)19(27)17-11(2)14-8-16(26)25(10-15(14)12(3)18(17)24)13-6-5-7-21(22,23)9-13/h13,19,27H,4-10H2,1-3H3/t13?,19-/m0/s1
• InChIKey: SKXSCHGIBNOPEH-YFKXAPIDSA-N
• XLogP: 3.97
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.34
LogP ≤ 5	3.97
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 ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate?

The IUPAC name of ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate (CID 129194934) is ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate.

What is the SMILES notation for ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate?

The canonical SMILES for ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate is CCOC(=O)[C@@H](O)c1c(C)c2c(c(C)c1I)CN(C1CCCC(F)(F)C1)C(=O)C2.

What is the InChIKey of ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate?

The InChIKey is SKXSCHGIBNOPEH-YFKXAPIDSA-N. The full InChI is InChI=1S/C21H26F2INO4/c1-4-29-20(28)19(27)17-11(2)14-8-16(26)25(10-15(14)12(3)18(17)24)13-6-5-7-21(22,23)9-13/h13,19,27H,4-10H2,1-3H3/t13?,19-/m0/s1.

What are the key properties of ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate?

ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate has a molecular weight of 521.34 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate is sourced from PubChem (CID 129194934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).