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

C25H34F2INO4 — CID 129195079

IUPACethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c(c(C)c1I)CN(C1CCCC(F)(F)C1)C(=O)C2
InChIInChI=1S/C25H34F2INO4/c1-7-32-23(31)22(33-24(4,5)6)20-14(2)17-11-19(30)29(13-18(17)15(3)21(20)28)16-9-8-10-25(26,27)12-16/h16,22H,7-13H2,1-6H3/t16?,22-/m0/s1
InChIKeyFPNQTBNEXQWVNV-XLDIYJRPSA-N
MW577.45 g/mol
LogP5.79
Rot. Bonds5

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

ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 129195079) has the molecular formula C25H34F2INO4 and a molecular weight of 577.45 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-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID129195079
Molecular FormulaC25H34F2INO4
Molecular Weight577.45 g/mol
Exact Mass577.15
IUPAC Nameethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c(c(C)c1I)CN(C1CCCC(F)(F)C1)C(=O)C2
InChIInChI=1S/C25H34F2INO4/c1-7-32-23(31)22(33-24(4,5)6)20-14(2)17-11-19(30)29(13-18(17)15(3)21(20)28)16-9-8-10-25(26,27)12-16/h16,22H,7-13H2,1-6H3/t16?,22-/m0/s1
InChIKeyFPNQTBNEXQWVNV-XLDIYJRPSA-N
XLogP5.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.45
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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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-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 129195079) is ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
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-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)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-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is FPNQTBNEXQWVNV-XLDIYJRPSA-N. The full InChI is InChI=1S/C25H34F2INO4/c1-7-32-23(31)22(33-24(4,5)6)20-14(2)17-11-19(30)29(13-18(17)15(3)21(20)28)16-9-8-10-25(26,27)12-16/h16,22H,7-13H2,1-6H3/t16?,22-/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-[(2-methylpropan-2-yl)oxy]acetate?
ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 577.45 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 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-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 129195079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).