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

C22H29FINO4 — CID 129195578

IUPACethyl (2S)-2-[2-(4-fluoro-4-methylcyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate
SMILESCCOC(=O)[C@@H](O)c1c(C)c2c(c(C)c1I)CN(C1CCC(C)(F)CC1)C(=O)C2
InChIInChI=1S/C22H29FINO4/c1-5-29-21(28)20(27)18-12(2)15-10-17(26)25(11-16(15)13(3)19(18)24)14-6-8-22(4,23)9-7-14/h14,20,27H,5-11H2,1-4H3/t14?,20-,22?/m0/s1
InChIKeyRKJDXOQJOYHIBN-HXYQTYRISA-N
MW517.38 g/mol
LogP4.06
Rot. Bonds4

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

ethyl (2S)-2-[2-(4-fluoro-4-methylcyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate (PubChem CID 129195578) has the molecular formula C22H29FINO4 and a molecular weight of 517.38 g/mol. Its IUPAC name is ethyl (2S)-2-[2-(4-fluoro-4-methylcyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl (2S)-2-[2-(4-fluoro-4-methylcyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate
PubChem CID129195578
Molecular FormulaC22H29FINO4
Molecular Weight517.38 g/mol
Exact Mass517.11
IUPAC Nameethyl (2S)-2-[2-(4-fluoro-4-methylcyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate
SMILESCCOC(=O)[C@@H](O)c1c(C)c2c(c(C)c1I)CN(C1CCC(C)(F)CC1)C(=O)C2
InChIInChI=1S/C22H29FINO4/c1-5-29-21(28)20(27)18-12(2)15-10-17(26)25(11-16(15)13(3)19(18)24)14-6-8-22(4,23)9-7-14/h14,20,27H,5-11H2,1-4H3/t14?,20-,22?/m0/s1
InChIKeyRKJDXOQJOYHIBN-HXYQTYRISA-N
XLogP4.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.38
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-(4-fluoro-4-methylcyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate?
The IUPAC name of ethyl (2S)-2-[2-(4-fluoro-4-methylcyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate (CID 129195578) is ethyl (2S)-2-[2-(4-fluoro-4-methylcyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate.
What is the SMILES notation for ethyl (2S)-2-[2-(4-fluoro-4-methylcyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate?
The canonical SMILES for ethyl (2S)-2-[2-(4-fluoro-4-methylcyclohexyl)-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(C1CCC(C)(F)CC1)C(=O)C2.
What is the InChIKey of ethyl (2S)-2-[2-(4-fluoro-4-methylcyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate?
The InChIKey is RKJDXOQJOYHIBN-HXYQTYRISA-N. The full InChI is InChI=1S/C22H29FINO4/c1-5-29-21(28)20(27)18-12(2)15-10-17(26)25(11-16(15)13(3)19(18)24)14-6-8-22(4,23)9-7-14/h14,20,27H,5-11H2,1-4H3/t14?,20-,22?/m0/s1.
What are the key properties of ethyl (2S)-2-[2-(4-fluoro-4-methylcyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate?
ethyl (2S)-2-[2-(4-fluoro-4-methylcyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate has a molecular weight of 517.38 g/mol, XLogP of 4.06, 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-(4-fluoro-4-methylcyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate is sourced from PubChem (CID 129195578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).