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

C26H37F2NO4 — CID 145321509

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

ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 145321509) has the molecular formula C26H37F2NO4 and a molecular weight of 465.58 g/mol. Its IUPAC name is ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 145321509
• Molecular Formula: C26H37F2NO4
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.27
• IUPAC Name: ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(C)c2c(c1C)CC(=O)N(C1CCCC(F)(F)C1)C2
• InChI: InChI=1S/C26H37F2NO4/c1-8-32-24(31)23(33-25(5,6)7)22-16(3)15(2)20-14-29(21(30)12-19(20)17(22)4)18-10-9-11-26(27,28)13-18/h18,23H,8-14H2,1-7H3/t18?,23-/m0/s1
• InChIKey: DUAKTVHKTDZVNW-IMMUGOHXSA-N
• XLogP: 5.49
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-5,7,8-trimethyl-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)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 145321509) is ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-5,7,8-trimethyl-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)-5,7,8-trimethyl-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)-5,7,8-trimethyl-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)c(C)c2c(c1C)CC(=O)N(C1CCCC(F)(F)C1)C2.

What is the InChIKey of ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is DUAKTVHKTDZVNW-IMMUGOHXSA-N. The full InChI is InChI=1S/C26H37F2NO4/c1-8-32-24(31)23(33-25(5,6)7)22-16(3)15(2)20-14-29(21(30)12-19(20)17(22)4)18-10-9-11-26(27,28)13-18/h18,23H,8-14H2,1-7H3/t18?,23-/m0/s1.

What are the key properties of ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

ethyl (2S)-2-[2-(3,3-difluorocyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 465.58 g/mol, XLogP of 5.49, 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)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 145321509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).