(2S)-2-[[(1R)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)butanamide

C27H35FN2O4 — CID 92990234

About (2S)-2-[[(1R)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)butanamide

(2S)-2-[[(1R)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)butanamide (PubChem CID 92990234) has the molecular formula C27H35FN2O4 and a molecular weight of 470.59 g/mol. Its IUPAC name is (2S)-2-[[(1R)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)butanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(1R)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)butanamide
• PubChem CID: 92990234
• Molecular Formula: C27H35FN2O4
• Molecular Weight: 470.59 g/mol
• Exact Mass: 470.26
• IUPAC Name: (2S)-2-[[(1R)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)butanamide
• SMILES: CC[C@H](Oc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)C(C)(C)C)CC2)C(=O)NCCOC
• InChI: InChI=1S/C27H35FN2O4/c1-6-23(25(31)29-14-16-33-5)34-21-12-9-18-13-15-30(26(32)27(2,3)4)24(22(18)17-21)19-7-10-20(28)11-8-19/h7-12,17,23-24H,6,13-16H2,1-5H3,(H,29,31)/t23-,24+/m0/s1
• InChIKey: RSYWPQPAHZUKBV-BJKOFHAPSA-N
• XLogP: 4.27
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.59
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)butanamide?

The IUPAC name of (2S)-2-[[(1R)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)butanamide (CID 92990234) is (2S)-2-[[(1R)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)butanamide.

What is the SMILES notation for (2S)-2-[[(1R)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)butanamide?

The canonical SMILES for (2S)-2-[[(1R)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)butanamide is CC[C@H](Oc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)C(C)(C)C)CC2)C(=O)NCCOC.

What is the InChIKey of (2S)-2-[[(1R)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)butanamide?

The InChIKey is RSYWPQPAHZUKBV-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H35FN2O4/c1-6-23(25(31)29-14-16-33-5)34-21-12-9-18-13-15-30(26(32)27(2,3)4)24(22(18)17-21)19-7-10-20(28)11-8-19/h7-12,17,23-24H,6,13-16H2,1-5H3,(H,29,31)/t23-,24+/m0/s1.

What are the key properties of (2S)-2-[[(1R)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)butanamide?

(2S)-2-[[(1R)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)butanamide has a molecular weight of 470.59 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1R)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)butanamide is sourced from PubChem (CID 92990234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).