[(1S,3R)-5-bromo-2-[2-(2-chloro-6-fluorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy-tert-butyl-methylsulfanium

C24H29BrClFNO2S+ — CID 163700986

About [(1S,3R)-5-bromo-2-[2-(2-chloro-6-fluorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy-tert-butyl-methylsulfanium

[(1S,3R)-5-bromo-2-[2-(2-chloro-6-fluorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy-tert-butyl-methylsulfanium (PubChem CID 163700986) has the molecular formula C24H29BrClFNO2S+ and a molecular weight of 529.92 g/mol. Its IUPAC name is [(1S,3R)-5-bromo-2-[2-(2-chloro-6-fluorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy-tert-butyl-methylsulfanium.

Molecular Properties

• Compound Name: [(1S,3R)-5-bromo-2-[2-(2-chloro-6-fluorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy-tert-butyl-methylsulfanium
• PubChem CID: 163700986
• Molecular Formula: C24H29BrClFNO2S+
• Molecular Weight: 529.92 g/mol
• Exact Mass: 528.08
• IUPAC Name: [(1S,3R)-5-bromo-2-[2-(2-chloro-6-fluorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy-tert-butyl-methylsulfanium
• SMILES: C[C@H]1c2cccc(Br)c2C[C@H](CO[S+](C)C(C)(C)C)N1C(=O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C24H29BrClFNO2S/c1-15-17-8-6-9-20(25)18(17)12-16(14-30-31(5)24(2,3)4)28(15)23(29)13-19-21(26)10-7-11-22(19)27/h6-11,15-16H,12-14H2,1-5H3/q+1/t15-,16+,31?/m0/s1
• InChIKey: KAYRRZMNJYETBD-XPFOVHSQSA-N
• XLogP: 6.28
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.92
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-5-bromo-2-[2-(2-chloro-6-fluorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy-tert-butyl-methylsulfanium?

The IUPAC name of [(1S,3R)-5-bromo-2-[2-(2-chloro-6-fluorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy-tert-butyl-methylsulfanium (CID 163700986) is [(1S,3R)-5-bromo-2-[2-(2-chloro-6-fluorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy-tert-butyl-methylsulfanium.

What is the SMILES notation for [(1S,3R)-5-bromo-2-[2-(2-chloro-6-fluorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy-tert-butyl-methylsulfanium?

The canonical SMILES for [(1S,3R)-5-bromo-2-[2-(2-chloro-6-fluorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy-tert-butyl-methylsulfanium is C[C@H]1c2cccc(Br)c2C[C@H](CO[S+](C)C(C)(C)C)N1C(=O)Cc1c(F)cccc1Cl.

What is the InChIKey of [(1S,3R)-5-bromo-2-[2-(2-chloro-6-fluorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy-tert-butyl-methylsulfanium?

The InChIKey is KAYRRZMNJYETBD-XPFOVHSQSA-N. The full InChI is InChI=1S/C24H29BrClFNO2S/c1-15-17-8-6-9-20(25)18(17)12-16(14-30-31(5)24(2,3)4)28(15)23(29)13-19-21(26)10-7-11-22(19)27/h6-11,15-16H,12-14H2,1-5H3/q+1/t15-,16+,31?/m0/s1.

What are the key properties of [(1S,3R)-5-bromo-2-[2-(2-chloro-6-fluorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy-tert-butyl-methylsulfanium?

[(1S,3R)-5-bromo-2-[2-(2-chloro-6-fluorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy-tert-butyl-methylsulfanium has a molecular weight of 529.92 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-5-bromo-2-[2-(2-chloro-6-fluorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy-tert-butyl-methylsulfanium is sourced from PubChem (CID 163700986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).