(1S,3R)-1-[2,6-difluoro-4-[3-(3-fluoropropyl)cyclobutyl]oxyphenyl]-2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol

C26H30F5NO2 — CID 170960023

About (1S,3R)-1-[2,6-difluoro-4-[3-(3-fluoropropyl)cyclobutyl]oxyphenyl]-2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol

(1S,3R)-1-[2,6-difluoro-4-[3-(3-fluoropropyl)cyclobutyl]oxyphenyl]-2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 170960023) has the molecular formula C26H30F5NO2 and a molecular weight of 483.52 g/mol. Its IUPAC name is (1S,3R)-1-[2,6-difluoro-4-[3-(3-fluoropropyl)cyclobutyl]oxyphenyl]-2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

• Compound Name: (1S,3R)-1-[2,6-difluoro-4-[3-(3-fluoropropyl)cyclobutyl]oxyphenyl]-2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol
• PubChem CID: 170960023
• Molecular Formula: C26H30F5NO2
• Molecular Weight: 483.52 g/mol
• Exact Mass: 483.22
• IUPAC Name: (1S,3R)-1-[2,6-difluoro-4-[3-(3-fluoropropyl)cyclobutyl]oxyphenyl]-2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol
• SMILES: C[C@@H]1Cc2cc(O)ccc2[C@@H](c2c(F)cc(OC3CC(CCCF)C3)cc2F)N1CC(C)(F)F
• InChI: InChI=1S/C26H30F5NO2/c1-15-8-17-11-18(33)5-6-21(17)25(32(15)14-26(2,30)31)24-22(28)12-20(13-23(24)29)34-19-9-16(10-19)4-3-7-27/h5-6,11-13,15-16,19,25,33H,3-4,7-10,14H2,1-2H3/t15-,16?,19?,25+/m1/s1
• InChIKey: YDRHDBZWEOBSCX-OBPPDGEJSA-N
• XLogP: 6.57
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.52
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1-[2,6-difluoro-4-[3-(3-fluoropropyl)cyclobutyl]oxyphenyl]-2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol?

The IUPAC name of (1S,3R)-1-[2,6-difluoro-4-[3-(3-fluoropropyl)cyclobutyl]oxyphenyl]-2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol (CID 170960023) is (1S,3R)-1-[2,6-difluoro-4-[3-(3-fluoropropyl)cyclobutyl]oxyphenyl]-2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol.

What is the SMILES notation for (1S,3R)-1-[2,6-difluoro-4-[3-(3-fluoropropyl)cyclobutyl]oxyphenyl]-2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol?

The canonical SMILES for (1S,3R)-1-[2,6-difluoro-4-[3-(3-fluoropropyl)cyclobutyl]oxyphenyl]-2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol is C[C@@H]1Cc2cc(O)ccc2[C@@H](c2c(F)cc(OC3CC(CCCF)C3)cc2F)N1CC(C)(F)F.

What is the InChIKey of (1S,3R)-1-[2,6-difluoro-4-[3-(3-fluoropropyl)cyclobutyl]oxyphenyl]-2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol?

The InChIKey is YDRHDBZWEOBSCX-OBPPDGEJSA-N. The full InChI is InChI=1S/C26H30F5NO2/c1-15-8-17-11-18(33)5-6-21(17)25(32(15)14-26(2,30)31)24-22(28)12-20(13-23(24)29)34-19-9-16(10-19)4-3-7-27/h5-6,11-13,15-16,19,25,33H,3-4,7-10,14H2,1-2H3/t15-,16?,19?,25+/m1/s1.

What are the key properties of (1S,3R)-1-[2,6-difluoro-4-[3-(3-fluoropropyl)cyclobutyl]oxyphenyl]-2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol?

(1S,3R)-1-[2,6-difluoro-4-[3-(3-fluoropropyl)cyclobutyl]oxyphenyl]-2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 483.52 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R)-1-[2,6-difluoro-4-[3-(3-fluoropropyl)cyclobutyl]oxyphenyl]-2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 170960023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).