2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-4-ylmethyl)acetamide

C28H30FN3O3 — CID 42862669

IUPAC2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-4-ylmethyl)acetamide
SMILESCC(C)(C)C(=O)N1CCc2ccc(OCC(=O)NCc3ccncc3)cc2C1c1ccc(F)cc1
InChIInChI=1S/C28H30FN3O3/c1-28(2,3)27(34)32-15-12-20-6-9-23(16-24(20)26(32)21-4-7-22(29)8-5-21)35-18-25(33)31-17-19-10-13-30-14-11-19/h4-11,13-14,16,26H,12,15,17-18H2,1-3H3,(H,31,33)
InChIKeyFIUWOZFZGGPJRQ-UHFFFAOYSA-N
MW475.56 g/mol
LogP4.44
Rot. Bonds6

About 2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-4-ylmethyl)acetamide

2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 42862669) has the molecular formula C28H30FN3O3 and a molecular weight of 475.56 g/mol. Its IUPAC name is 2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-4-ylmethyl)acetamide
PubChem CID42862669
Molecular FormulaC28H30FN3O3
Molecular Weight475.56 g/mol
Exact Mass475.23
IUPAC Name2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-4-ylmethyl)acetamide
SMILESCC(C)(C)C(=O)N1CCc2ccc(OCC(=O)NCc3ccncc3)cc2C1c1ccc(F)cc1
InChIInChI=1S/C28H30FN3O3/c1-28(2,3)27(34)32-15-12-20-6-9-23(16-24(20)26(32)21-4-7-22(29)8-5-21)35-18-25(33)31-17-19-10-13-30-14-11-19/h4-11,13-14,16,26H,12,15,17-18H2,1-3H3,(H,31,33)
InChIKeyFIUWOZFZGGPJRQ-UHFFFAOYSA-N
XLogP4.44
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]acetamide
CID 93334963
N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 93334558
N-benzyl-2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylacetamide
CID 46058419
2-[[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyridin-2-ylethyl)acetamide
CID 42860066
2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
CID 46060579
2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]acetamide
CID 42860487
(2S)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-2-ylmethyl)butanamide
CID 92990264
(2S)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]propanamide
CID 93334742
(2S)-2-[[(1R)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)butanamide
CID 92990234
2-[[2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylacetamide
CID 46058005
2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylacetamide
CID 42860141
2-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)acetamide
CID 42860110

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-4-ylmethyl)acetamide (CID 42862669) is 2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-4-ylmethyl)acetamide is CC(C)(C)C(=O)N1CCc2ccc(OCC(=O)NCc3ccncc3)cc2C1c1ccc(F)cc1.
What is the InChIKey of 2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is FIUWOZFZGGPJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O3/c1-28(2,3)27(34)32-15-12-20-6-9-23(16-24(20)26(32)21-4-7-22(29)8-5-21)35-18-25(33)31-17-19-10-13-30-14-11-19/h4-11,13-14,16,26H,12,15,17-18H2,1-3H3,(H,31,33).
What are the key properties of 2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-4-ylmethyl)acetamide?
2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 475.56 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 42862669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).