2-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-chlorophenyl)butanamide

C27H26ClFN2O3 — CID 42860511

IUPAC2-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-chlorophenyl)butanamide
SMILESCCC(Oc1ccc2c(c1)C(c1ccc(F)cc1)N(C(C)=O)CC2)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C27H26ClFN2O3/c1-3-25(27(33)30-22-6-4-5-20(28)15-22)34-23-12-9-18-13-14-31(17(2)32)26(24(18)16-23)19-7-10-21(29)11-8-19/h4-12,15-16,25-26H,3,13-14H2,1-2H3,(H,30,33)
InChIKeyAVAYPXIUNYGHNS-UHFFFAOYSA-N
MW480.97 g/mol
LogP5.77
Rot. Bonds6

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

2-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-chlorophenyl)butanamide (PubChem CID 42860511) has the molecular formula C27H26ClFN2O3 and a molecular weight of 480.97 g/mol. Its IUPAC name is 2-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-chlorophenyl)butanamide.

Molecular Properties

Compound Name2-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-chlorophenyl)butanamide
PubChem CID42860511
Molecular FormulaC27H26ClFN2O3
Molecular Weight480.97 g/mol
Exact Mass480.16
IUPAC Name2-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-chlorophenyl)butanamide
SMILESCCC(Oc1ccc2c(c1)C(c1ccc(F)cc1)N(C(C)=O)CC2)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C27H26ClFN2O3/c1-3-25(27(33)30-22-6-4-5-20(28)15-22)34-23-12-9-18-13-14-31(17(2)32)26(24(18)16-23)19-7-10-21(29)11-8-19/h4-12,15-16,25-26H,3,13-14H2,1-2H3,(H,30,33)
InChIKeyAVAYPXIUNYGHNS-UHFFFAOYSA-N
XLogP5.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.97
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(3-chlorophenyl)-2-[[(1R)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 93336310
(2R)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)butanamide
CID 92990253
2-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)butanamide
CID 42860017
(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-fluorophenyl)butanamide
CID 92994583
(2S)-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)butanamide
CID 93291474
(2R)-2-[[(1S)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylbutanamide
CID 93291611
2-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)acetamide
CID 42860110
2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)butanamide
CID 42860099
(2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylbutanamide
CID 93335513
2-[[2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide
CID 46058026
(2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide
CID 93291709
(2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-cyclopropylbutanamide
CID 93291717

Frequently Asked Questions

What is the IUPAC name of 2-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-chlorophenyl)butanamide?
The IUPAC name of 2-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-chlorophenyl)butanamide (CID 42860511) is 2-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-chlorophenyl)butanamide.
What is the SMILES notation for 2-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-chlorophenyl)butanamide?
The canonical SMILES for 2-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-chlorophenyl)butanamide is CCC(Oc1ccc2c(c1)C(c1ccc(F)cc1)N(C(C)=O)CC2)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 2-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-chlorophenyl)butanamide?
The InChIKey is AVAYPXIUNYGHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN2O3/c1-3-25(27(33)30-22-6-4-5-20(28)15-22)34-23-12-9-18-13-14-31(17(2)32)26(24(18)16-23)19-7-10-21(29)11-8-19/h4-12,15-16,25-26H,3,13-14H2,1-2H3,(H,30,33).
What are the key properties of 2-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-chlorophenyl)butanamide?
2-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-chlorophenyl)butanamide has a molecular weight of 480.97 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-chlorophenyl)butanamide is sourced from PubChem (CID 42860511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).