(2R)-2-[[(1S)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylbutanamide

C29H31FN2O3 — CID 93291611

IUPAC(2R)-2-[[(1S)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylbutanamide
SMILESCC[C@@H](Oc1ccc2c(c1)[C@H](c1cccc(F)c1)N(C(=O)C(C)C)CC2)C(=O)Nc1ccccc1
InChIInChI=1S/C29H31FN2O3/c1-4-26(28(33)31-23-11-6-5-7-12-23)35-24-14-13-20-15-16-32(29(34)19(2)3)27(25(20)18-24)21-9-8-10-22(30)17-21/h5-14,17-19,26-27H,4,15-16H2,1-3H3,(H,31,33)/t26-,27+/m1/s1
InChIKeySREGRHYIJKGRFF-SXOMAYOGSA-N
MW474.58 g/mol
LogP5.75
Rot. Bonds7

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

(2R)-2-[[(1S)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylbutanamide (PubChem CID 93291611) has the molecular formula C29H31FN2O3 and a molecular weight of 474.58 g/mol. Its IUPAC name is (2R)-2-[[(1S)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[(1S)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylbutanamide
PubChem CID93291611
Molecular FormulaC29H31FN2O3
Molecular Weight474.58 g/mol
Exact Mass474.23
IUPAC Name(2R)-2-[[(1S)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylbutanamide
SMILESCC[C@@H](Oc1ccc2c(c1)[C@H](c1cccc(F)c1)N(C(=O)C(C)C)CC2)C(=O)Nc1ccccc1
InChIInChI=1S/C29H31FN2O3/c1-4-26(28(33)31-23-11-6-5-7-12-23)35-24-14-13-20-15-16-32(29(34)19(2)3)27(25(20)18-24)21-9-8-10-22(30)17-21/h5-14,17-19,26-27H,4,15-16H2,1-3H3,(H,31,33)/t26-,27+/m1/s1
InChIKeySREGRHYIJKGRFF-SXOMAYOGSA-N
XLogP5.75
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)butanamide
CID 42860017
(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)-N-cyclopropyl-2-[[(1S)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 93334546
(2R)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 93333929
(2R)-N-(4-fluorophenyl)-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 93291991
(2S)-2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide
CID 93334384
(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-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-fluorophenyl)butanamide
CID 92994583
2-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
CID 46057814
(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylbutanamide
CID 93334634
(2R)-2-[[(1R)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide
CID 93335323

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1S)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylbutanamide?
The IUPAC name of (2R)-2-[[(1S)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylbutanamide (CID 93291611) is (2R)-2-[[(1S)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylbutanamide.
What is the SMILES notation for (2R)-2-[[(1S)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylbutanamide?
The canonical SMILES for (2R)-2-[[(1S)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylbutanamide is CC[C@@H](Oc1ccc2c(c1)[C@H](c1cccc(F)c1)N(C(=O)C(C)C)CC2)C(=O)Nc1ccccc1.
What is the InChIKey of (2R)-2-[[(1S)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylbutanamide?
The InChIKey is SREGRHYIJKGRFF-SXOMAYOGSA-N. The full InChI is InChI=1S/C29H31FN2O3/c1-4-26(28(33)31-23-11-6-5-7-12-23)35-24-14-13-20-15-16-32(29(34)19(2)3)27(25(20)18-24)21-9-8-10-22(30)17-21/h5-14,17-19,26-27H,4,15-16H2,1-3H3,(H,31,33)/t26-,27+/m1/s1.
What are the key properties of (2R)-2-[[(1S)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylbutanamide?
(2R)-2-[[(1S)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylbutanamide has a molecular weight of 474.58 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1S)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylbutanamide is sourced from PubChem (CID 93291611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).