2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylacetamide

C25H31FN2O3 — CID 42860141

IUPAC2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylacetamide
SMILESCC(C)CC(=O)N1CCc2ccc(OCC(=O)NC(C)C)cc2C1c1ccc(F)cc1
InChIInChI=1S/C25H31FN2O3/c1-16(2)13-24(30)28-12-11-18-7-10-21(31-15-23(29)27-17(3)4)14-22(18)25(28)19-5-8-20(26)9-6-19/h5-10,14,16-17,25H,11-13,15H2,1-4H3,(H,27,29)
InChIKeyQZZMIBWQCZLCQK-UHFFFAOYSA-N
MW426.53 g/mol
LogP4.25
Rot. Bonds7

About 2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylacetamide

2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylacetamide (PubChem CID 42860141) has the molecular formula C25H31FN2O3 and a molecular weight of 426.53 g/mol. Its IUPAC name is 2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylacetamide
PubChem CID42860141
Molecular FormulaC25H31FN2O3
Molecular Weight426.53 g/mol
Exact Mass426.23
IUPAC Name2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylacetamide
SMILESCC(C)CC(=O)N1CCc2ccc(OCC(=O)NC(C)C)cc2C1c1ccc(F)cc1
InChIInChI=1S/C25H31FN2O3/c1-16(2)13-24(30)28-12-11-18-7-10-21(31-15-23(29)27-17(3)4)14-22(18)25(28)19-5-8-20(26)9-6-19/h5-10,14,16-17,25H,11-13,15H2,1-4H3,(H,27,29)
InChIKeyQZZMIBWQCZLCQK-UHFFFAOYSA-N
XLogP4.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylacetamide
CID 46058005
N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 93334558
N-(4-fluorophenyl)-2-[[2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 42859761
2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide
CID 46058356
5-[[(1S)-1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-ylfuran-2-carboxamide
CID 93336344
N-(4-fluorophenyl)-2-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 46057781
N-benzyl-2-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 46057538
(2S)-N,N-diethyl-2-[[(1R)-1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 93335886
2-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylacetamide
CID 46057689
1-[(1S)-1-(4-fluorophenyl)-7-(2-oxo-2-pyrrolidin-1-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 93336206
2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-methylphenyl)methyl]acetamide
CID 93335153
2-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide
CID 42860548

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylacetamide?
The IUPAC name of 2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylacetamide (CID 42860141) is 2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylacetamide is CC(C)CC(=O)N1CCc2ccc(OCC(=O)NC(C)C)cc2C1c1ccc(F)cc1.
What is the InChIKey of 2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylacetamide?
The InChIKey is QZZMIBWQCZLCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O3/c1-16(2)13-24(30)28-12-11-18-7-10-21(31-15-23(29)27-17(3)4)14-22(18)25(28)19-5-8-20(26)9-6-19/h5-10,14,16-17,25H,11-13,15H2,1-4H3,(H,27,29).
What are the key properties of 2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylacetamide?
2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylacetamide has a molecular weight of 426.53 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 42860141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).