(2S)-2-[[(1S)-2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide

C27H27FN2O3 — CID 93334405

About (2S)-2-[[(1S)-2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide

(2S)-2-[[(1S)-2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide (PubChem CID 93334405) has the molecular formula C27H27FN2O3 and a molecular weight of 446.52 g/mol. Its IUPAC name is (2S)-2-[[(1S)-2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide
• PubChem CID: 93334405
• Molecular Formula: C27H27FN2O3
• Molecular Weight: 446.52 g/mol
• Exact Mass: 446.20
• IUPAC Name: (2S)-2-[[(1S)-2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide
• SMILES: CC(=O)N1CCc2ccc(O[C@@H](C)C(=O)Nc3ccc(C)cc3)cc2[C@@H]1c1cccc(F)c1
• InChI: InChI=1S/C27H27FN2O3/c1-17-7-10-23(11-8-17)29-27(32)18(2)33-24-12-9-20-13-14-30(19(3)31)26(25(20)16-24)21-5-4-6-22(28)15-21/h4-12,15-16,18,26H,13-14H2,1-3H3,(H,29,32)/t18-,26-/m0/s1
• InChIKey: VJJQBMQLHLILBY-QYBDOPJKSA-N
• XLogP: 5.03
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.52
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide?

The IUPAC name of (2S)-2-[[(1S)-2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide (CID 93334405) is (2S)-2-[[(1S)-2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide.

What is the SMILES notation for (2S)-2-[[(1S)-2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide?

The canonical SMILES for (2S)-2-[[(1S)-2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide is CC(=O)N1CCc2ccc(O[C@@H](C)C(=O)Nc3ccc(C)cc3)cc2[C@@H]1c1cccc(F)c1.

What is the InChIKey of (2S)-2-[[(1S)-2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide?

The InChIKey is VJJQBMQLHLILBY-QYBDOPJKSA-N. The full InChI is InChI=1S/C27H27FN2O3/c1-17-7-10-23(11-8-17)29-27(32)18(2)33-24-12-9-20-13-14-30(19(3)31)26(25(20)16-24)21-5-4-6-22(28)15-21/h4-12,15-16,18,26H,13-14H2,1-3H3,(H,29,32)/t18-,26-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide?

(2S)-2-[[(1S)-2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide has a molecular weight of 446.52 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 93334405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).