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

C28H29FN2O3 — CID 93335359

IUPAC(2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylpropanamide
SMILESCC(C)C(=O)N1CCc2ccc(O[C@H](C)C(=O)Nc3ccccc3)cc2[C@H]1c1cccc(F)c1
InChIInChI=1S/C28H29FN2O3/c1-18(2)28(33)31-15-14-20-12-13-24(17-25(20)26(31)21-8-7-9-22(29)16-21)34-19(3)27(32)30-23-10-5-4-6-11-23/h4-13,16-19,26H,14-15H2,1-3H3,(H,30,32)/t19-,26-/m1/s1
InChIKeyMRWNHTGURKWMKB-NIYFSFCBSA-N
MW460.55 g/mol
LogP5.36
Rot. Bonds6

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

(2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylpropanamide (PubChem CID 93335359) has the molecular formula C28H29FN2O3 and a molecular weight of 460.55 g/mol. Its IUPAC name is (2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylpropanamide
PubChem CID93335359
Molecular FormulaC28H29FN2O3
Molecular Weight460.55 g/mol
Exact Mass460.22
IUPAC Name(2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylpropanamide
SMILESCC(C)C(=O)N1CCc2ccc(O[C@H](C)C(=O)Nc3ccccc3)cc2[C@H]1c1cccc(F)c1
InChIInChI=1S/C28H29FN2O3/c1-18(2)28(33)31-15-14-20-12-13-24(17-25(20)26(31)21-8-7-9-22(29)16-21)34-19(3)27(32)30-23-10-5-4-6-11-23/h4-13,16-19,26H,14-15H2,1-3H3,(H,30,32)/t19-,26-/m1/s1
InChIKeyMRWNHTGURKWMKB-NIYFSFCBSA-N
XLogP5.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.55
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(4-fluorophenyl)-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 93291991
(2R)-2-[[(1S)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylbutanamide
CID 93291611
(2S)-2-[[(1S)-2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide
CID 93334405
2-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide
CID 46057798
2-[[1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)butanamide
CID 42860017
2-[[2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylpropanamide
CID 46064895
(2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylbutanamide
CID 93335513
(2S)-N-benzyl-2-[[(1S)-1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 93334398
2-[[1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylpropanamide
CID 46057950
(2S)-2-[[(1R)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylpropanamide
CID 93336131
2-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylpropanamide
CID 46057830
(2R)-N-[(3-methylphenyl)methyl]-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 93335966

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylpropanamide?
The IUPAC name of (2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylpropanamide (CID 93335359) is (2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylpropanamide?
The canonical SMILES for (2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylpropanamide is CC(C)C(=O)N1CCc2ccc(O[C@H](C)C(=O)Nc3ccccc3)cc2[C@H]1c1cccc(F)c1.
What is the InChIKey of (2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylpropanamide?
The InChIKey is MRWNHTGURKWMKB-NIYFSFCBSA-N. The full InChI is InChI=1S/C28H29FN2O3/c1-18(2)28(33)31-15-14-20-12-13-24(17-25(20)26(31)21-8-7-9-22(29)16-21)34-19(3)27(32)30-23-10-5-4-6-11-23/h4-13,16-19,26H,14-15H2,1-3H3,(H,30,32)/t19-,26-/m1/s1.
What are the key properties of (2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylpropanamide?
(2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylpropanamide has a molecular weight of 460.55 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylpropanamide is sourced from PubChem (CID 93335359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).