2-fluoro-1-[(1S)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-2-yl]-2-methylpropan-1-one

C26H32F2N2O3 — CID 134502034

About 2-fluoro-1-[(1S)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-2-yl]-2-methylpropan-1-one

2-fluoro-1-[(1S)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-2-yl]-2-methylpropan-1-one (PubChem CID 134502034) has the molecular formula C26H32F2N2O3 and a molecular weight of 458.55 g/mol. Its IUPAC name is 2-fluoro-1-[(1S)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-2-yl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 2-fluoro-1-[(1S)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-2-yl]-2-methylpropan-1-one
• PubChem CID: 134502034
• Molecular Formula: C26H32F2N2O3
• Molecular Weight: 458.55 g/mol
• Exact Mass: 458.24
• IUPAC Name: 2-fluoro-1-[(1S)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-2-yl]-2-methylpropan-1-one
• SMILES: CC(C)(F)C(=O)N1CCc2cc(O)ccc2[C@]1(C)c1ccc(OCCN2CC(CF)C2)cc1
• InChI: InChI=1S/C26H32F2N2O3/c1-25(2,28)24(32)30-11-10-19-14-21(31)6-9-23(19)26(30,3)20-4-7-22(8-5-20)33-13-12-29-16-18(15-27)17-29/h4-9,14,18,31H,10-13,15-17H2,1-3H3/t26-/m0/s1
• InChIKey: MUHCAHXFWARELU-SANMLTNESA-N
• XLogP: 4.07
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.55
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[(1S)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-2-yl]-2-methylpropan-1-one?

The IUPAC name of 2-fluoro-1-[(1S)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-2-yl]-2-methylpropan-1-one (CID 134502034) is 2-fluoro-1-[(1S)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-2-yl]-2-methylpropan-1-one.

What is the SMILES notation for 2-fluoro-1-[(1S)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-2-yl]-2-methylpropan-1-one?

The canonical SMILES for 2-fluoro-1-[(1S)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-2-yl]-2-methylpropan-1-one is CC(C)(F)C(=O)N1CCc2cc(O)ccc2[C@]1(C)c1ccc(OCCN2CC(CF)C2)cc1.

What is the InChIKey of 2-fluoro-1-[(1S)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-2-yl]-2-methylpropan-1-one?

The InChIKey is MUHCAHXFWARELU-SANMLTNESA-N. The full InChI is InChI=1S/C26H32F2N2O3/c1-25(2,28)24(32)30-11-10-19-14-21(31)6-9-23(19)26(30,3)20-4-7-22(8-5-20)33-13-12-29-16-18(15-27)17-29/h4-9,14,18,31H,10-13,15-17H2,1-3H3/t26-/m0/s1.

What are the key properties of 2-fluoro-1-[(1S)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-2-yl]-2-methylpropan-1-one?

2-fluoro-1-[(1S)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-2-yl]-2-methylpropan-1-one has a molecular weight of 458.55 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-1-[(1S)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 134502034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).