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

C26H26FN3O3 — CID 46057722

IUPAC2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-3-ylmethyl)propanamide
SMILESCC(=O)N1CCc2ccc(OC(C)C(=O)NCc3cccnc3)cc2C1c1cccc(F)c1
InChIInChI=1S/C26H26FN3O3/c1-17(26(32)29-16-19-5-4-11-28-15-19)33-23-9-8-20-10-12-30(18(2)31)25(24(20)14-23)21-6-3-7-22(27)13-21/h3-9,11,13-15,17,25H,10,12,16H2,1-2H3,(H,29,32)
InChIKeyFULUBZOLZXGRIW-UHFFFAOYSA-N
MW447.51 g/mol
LogP3.80
Rot. Bonds6

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

2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 46057722) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-3-ylmethyl)propanamide
PubChem CID46057722
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-3-ylmethyl)propanamide
SMILESCC(=O)N1CCc2ccc(OC(C)C(=O)NCc3cccnc3)cc2C1c1cccc(F)c1
InChIInChI=1S/C26H26FN3O3/c1-17(26(32)29-16-19-5-4-11-28-15-19)33-23-9-8-20-10-12-30(18(2)31)25(24(20)14-23)21-6-3-7-22(27)13-21/h3-9,11,13-15,17,25H,10,12,16H2,1-2H3,(H,29,32)
InChIKeyFULUBZOLZXGRIW-UHFFFAOYSA-N
XLogP3.80
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-benzyl-2-[[(1S)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 93334398
2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyridin-2-ylethyl)propanamide
CID 42859999
(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
2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylpropanamide
CID 46058234
(2S)-2-[[(1S)-2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide
CID 93334405
(2R)-2-(3-fluorophenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 31882488
(2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]propanamide
CID 93336533
2-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylpropanamide
CID 46057830
N-benzyl-2-[[2-(cyclopropanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 42859846
2-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]propanamide
CID 42866808
(2S)-2-(4-fluorophenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 40624060
(2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylpropanamide
CID 93335359

Frequently Asked Questions

What is the IUPAC name of 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-3-ylmethyl)propanamide (CID 46057722) is 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-3-ylmethyl)propanamide is CC(=O)N1CCc2ccc(OC(C)C(=O)NCc3cccnc3)cc2C1c1cccc(F)c1.
What is the InChIKey of 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is FULUBZOLZXGRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3/c1-17(26(32)29-16-19-5-4-11-28-15-19)33-23-9-8-20-10-12-30(18(2)31)25(24(20)14-23)21-6-3-7-22(27)13-21/h3-9,11,13-15,17,25H,10,12,16H2,1-2H3,(H,29,32).
What are the key properties of 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-3-ylmethyl)propanamide?
2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 447.51 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 46057722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).