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

C30H33FN2O3 — CID 93335504

IUPAC(2S)-N-[(3-fluorophenyl)methyl]-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
SMILESCCC(=O)N1CCc2ccc(O[C@@H](CC)C(=O)NCc3cccc(F)c3)cc2[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C30H33FN2O3/c1-4-27(30(35)32-19-21-7-6-8-24(31)17-21)36-25-14-13-22-15-16-33(28(34)5-2)29(26(22)18-25)23-11-9-20(3)10-12-23/h6-14,17-18,27,29H,4-5,15-16,19H2,1-3H3,(H,32,35)/t27-,29-/m0/s1
InChIKeyZCFZMJDOCBMZCR-YTMVLYRLSA-N
MW488.60 g/mol
LogP5.49
Rot. Bonds8

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

(2S)-N-[(3-fluorophenyl)methyl]-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide (PubChem CID 93335504) has the molecular formula C30H33FN2O3 and a molecular weight of 488.60 g/mol. Its IUPAC name is (2S)-N-[(3-fluorophenyl)methyl]-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide.

Molecular Properties

Compound Name(2S)-N-[(3-fluorophenyl)methyl]-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
PubChem CID93335504
Molecular FormulaC30H33FN2O3
Molecular Weight488.60 g/mol
Exact Mass488.25
IUPAC Name(2S)-N-[(3-fluorophenyl)methyl]-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
SMILESCCC(=O)N1CCc2ccc(O[C@@H](CC)C(=O)NCc3cccc(F)c3)cc2[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C30H33FN2O3/c1-4-27(30(35)32-19-21-7-6-8-24(31)17-21)36-25-14-13-22-15-16-33(28(34)5-2)29(26(22)18-25)23-11-9-20(3)10-12-23/h6-14,17-18,27,29H,4-5,15-16,19H2,1-3H3,(H,32,35)/t27-,29-/m0/s1
InChIKeyZCFZMJDOCBMZCR-YTMVLYRLSA-N
XLogP5.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]butanamide
CID 93335923
(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
N-[(4-fluorophenyl)methyl]-2-[(1-phenyl-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]butanamide
CID 71955603
2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]butanamide
CID 46057673
(2S)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 93335374
(2R)-N-cyclopropyl-2-[[(1S)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 93335533
(2S)-N-[(3-fluorophenyl)methyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 92985362
(2S)-N-benzyl-2-[[(1S)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 93334398
(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
CID 93334019
(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylbutanamide
CID 93334634
(2S)-2-[[(1R)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)butanamide
CID 93334296

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-fluorophenyl)methyl]-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
The IUPAC name of (2S)-N-[(3-fluorophenyl)methyl]-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide (CID 93335504) is (2S)-N-[(3-fluorophenyl)methyl]-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide.
What is the SMILES notation for (2S)-N-[(3-fluorophenyl)methyl]-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
The canonical SMILES for (2S)-N-[(3-fluorophenyl)methyl]-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide is CCC(=O)N1CCc2ccc(O[C@@H](CC)C(=O)NCc3cccc(F)c3)cc2[C@@H]1c1ccc(C)cc1.
What is the InChIKey of (2S)-N-[(3-fluorophenyl)methyl]-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
The InChIKey is ZCFZMJDOCBMZCR-YTMVLYRLSA-N. The full InChI is InChI=1S/C30H33FN2O3/c1-4-27(30(35)32-19-21-7-6-8-24(31)17-21)36-25-14-13-22-15-16-33(28(34)5-2)29(26(22)18-25)23-11-9-20(3)10-12-23/h6-14,17-18,27,29H,4-5,15-16,19H2,1-3H3,(H,32,35)/t27-,29-/m0/s1.
What are the key properties of (2S)-N-[(3-fluorophenyl)methyl]-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
(2S)-N-[(3-fluorophenyl)methyl]-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide has a molecular weight of 488.60 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-fluorophenyl)methyl]-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide is sourced from PubChem (CID 93335504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).