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

C30H33FN2O3 — CID 42860017

IUPAC2-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)butanamide
SMILESCCC(Oc1ccc2c(c1)C(c1cccc(F)c1)N(C(=O)C(C)C)CC2)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C30H33FN2O3/c1-5-27(29(34)32-24-11-6-8-20(4)16-24)36-25-13-12-21-14-15-33(30(35)19(2)3)28(26(21)18-25)22-9-7-10-23(31)17-22/h6-13,16-19,27-28H,5,14-15H2,1-4H3,(H,32,34)
InChIKeyAPCTXOFDKAIXLR-UHFFFAOYSA-N
MW488.60 g/mol
LogP6.06
Rot. Bonds7

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

2-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)butanamide (PubChem CID 42860017) has the molecular formula C30H33FN2O3 and a molecular weight of 488.60 g/mol. Its IUPAC name is 2-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)butanamide.

Molecular Properties

Compound Name2-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)butanamide
PubChem CID42860017
Molecular FormulaC30H33FN2O3
Molecular Weight488.60 g/mol
Exact Mass488.25
IUPAC Name2-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)butanamide
SMILESCCC(Oc1ccc2c(c1)C(c1cccc(F)c1)N(C(=O)C(C)C)CC2)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C30H33FN2O3/c1-5-27(29(34)32-24-11-6-8-20(4)16-24)36-25-13-12-21-14-15-33(30(35)19(2)3)28(26(21)18-25)22-9-7-10-23(31)17-22/h6-13,16-19,27-28H,5,14-15H2,1-4H3,(H,32,34)
InChIKeyAPCTXOFDKAIXLR-UHFFFAOYSA-N
XLogP6.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[(1S)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylbutanamide
CID 93291611
(2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylbutanamide
CID 93335513
(2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylpropanamide
CID 93335359
(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-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide
CID 93334385
(2S)-2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide
CID 93334384
2-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
CID 46057814
(2R)-2-[[(1R)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide
CID 93335323
(2R)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 93333929
(2S)-N-cyclopropyl-2-[[(1S)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 93334546
2-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide
CID 46057798

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)butanamide?
The IUPAC name of 2-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)butanamide (CID 42860017) is 2-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)butanamide.
What is the SMILES notation for 2-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)butanamide?
The canonical SMILES for 2-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)butanamide is CCC(Oc1ccc2c(c1)C(c1cccc(F)c1)N(C(=O)C(C)C)CC2)C(=O)Nc1cccc(C)c1.
What is the InChIKey of 2-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)butanamide?
The InChIKey is APCTXOFDKAIXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN2O3/c1-5-27(29(34)32-24-11-6-8-20(4)16-24)36-25-13-12-21-14-15-33(30(35)19(2)3)28(26(21)18-25)22-9-7-10-23(31)17-22/h6-13,16-19,27-28H,5,14-15H2,1-4H3,(H,32,34).
What are the key properties of 2-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)butanamide?
2-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)butanamide has a molecular weight of 488.60 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)butanamide is sourced from PubChem (CID 42860017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).