(2S)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide

C29H31FN2O3 — CID 93335374

IUPAC(2S)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
SMILESCCC(=O)N1CCc2ccc(O[C@@H](C)C(=O)NCc3ccc(F)cc3)cc2[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C29H31FN2O3/c1-4-27(33)32-16-15-22-11-14-25(17-26(22)28(32)23-9-5-19(2)6-10-23)35-20(3)29(34)31-18-21-7-12-24(30)13-8-21/h5-14,17,20,28H,4,15-16,18H2,1-3H3,(H,31,34)/t20-,28-/m0/s1
InChIKeyOQHRYAFLQWADKL-MMTVBGGISA-N
MW474.58 g/mol
LogP5.10
Rot. Bonds7

About (2S)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide

(2S)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide (PubChem CID 93335374) has the molecular formula C29H31FN2O3 and a molecular weight of 474.58 g/mol. Its IUPAC name is (2S)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide.

Molecular Properties

Compound Name(2S)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
PubChem CID93335374
Molecular FormulaC29H31FN2O3
Molecular Weight474.58 g/mol
Exact Mass474.23
IUPAC Name(2S)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
SMILESCCC(=O)N1CCc2ccc(O[C@@H](C)C(=O)NCc3ccc(F)cc3)cc2[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C29H31FN2O3/c1-4-27(33)32-16-15-22-11-14-25(17-26(22)28(32)23-9-5-19(2)6-10-23)35-20(3)29(34)31-18-21-7-12-24(30)13-8-21/h5-14,17,20,28H,4,15-16,18H2,1-3H3,(H,31,34)/t20-,28-/m0/s1
InChIKeyOQHRYAFLQWADKL-MMTVBGGISA-N
XLogP5.10
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 ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]butanamide
CID 46057673
(2S)-N-cyclopropyl-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 93291486
(2S)-N-benzyl-2-[[(1S)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 93334398
N-[(4-fluorophenyl)methyl]-2-[(1-phenyl-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]butanamide
CID 71955603
(2S)-N-[(3-fluorophenyl)methyl]-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 93335504
(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide
CID 93291538
2-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]propanamide
CID 42866808
N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 93334558
(2R)-2-[[(1R)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)propanamide
CID 93291468
(2R)-N-ethyl-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 93334335
2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
CID 46057618
(2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 92988406

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide?
The IUPAC name of (2S)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide (CID 93335374) is (2S)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide.
What is the SMILES notation for (2S)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide?
The canonical SMILES for (2S)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide is CCC(=O)N1CCc2ccc(O[C@@H](C)C(=O)NCc3ccc(F)cc3)cc2[C@@H]1c1ccc(C)cc1.
What is the InChIKey of (2S)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide?
The InChIKey is OQHRYAFLQWADKL-MMTVBGGISA-N. The full InChI is InChI=1S/C29H31FN2O3/c1-4-27(33)32-16-15-22-11-14-25(17-26(22)28(32)23-9-5-19(2)6-10-23)35-20(3)29(34)31-18-21-7-12-24(30)13-8-21/h5-14,17,20,28H,4,15-16,18H2,1-3H3,(H,31,34)/t20-,28-/m0/s1.
What are the key properties of (2S)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide?
(2S)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide has a molecular weight of 474.58 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide is sourced from PubChem (CID 93335374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).