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

C26H32FN3O4 — CID 93335792

IUPAC(2R)-2-[[(1S)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-morpholin-4-ylpropanamide
SMILESCC(C)C(=O)N1CCc2ccc(O[C@H](C)C(=O)NN3CCOCC3)cc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C26H32FN3O4/c1-17(2)26(32)30-11-10-19-6-9-22(16-23(19)24(30)20-4-7-21(27)8-5-20)34-18(3)25(31)28-29-12-14-33-15-13-29/h4-9,16-18,24H,10-15H2,1-3H3,(H,28,31)/t18-,24+/m1/s1
InChIKeyGWLCPKOVZKMOKM-KOSHJBKYSA-N
MW469.56 g/mol
LogP3.09
Rot. Bonds6

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

(2R)-2-[[(1S)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-morpholin-4-ylpropanamide (PubChem CID 93335792) has the molecular formula C26H32FN3O4 and a molecular weight of 469.56 g/mol. Its IUPAC name is (2R)-2-[[(1S)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-morpholin-4-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[(1S)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-morpholin-4-ylpropanamide
PubChem CID93335792
Molecular FormulaC26H32FN3O4
Molecular Weight469.56 g/mol
Exact Mass469.24
IUPAC Name(2R)-2-[[(1S)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-morpholin-4-ylpropanamide
SMILESCC(C)C(=O)N1CCc2ccc(O[C@H](C)C(=O)NN3CCOCC3)cc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C26H32FN3O4/c1-17(2)26(32)30-11-10-19-6-9-22(16-23(19)24(30)20-4-7-21(27)8-5-20)34-18(3)25(31)28-29-12-14-33-15-13-29/h4-9,16-18,24H,10-15H2,1-3H3,(H,28,31)/t18-,24+/m1/s1
InChIKeyGWLCPKOVZKMOKM-KOSHJBKYSA-N
XLogP3.09
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylpropanamide
CID 46057950
(2R)-N-(4-fluorophenyl)-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 93291991
1-[1-(4-fluorophenyl)-7-(2-morpholin-4-yl-2-oxoethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 42860515
2-methyl-1-[(1S)-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]oxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 93335968
(2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylpropanamide
CID 93335359
1-[(1S)-1-(4-fluorophenyl)-7-(2-oxo-2-pyrrolidin-1-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 93336206
(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-[(4-fluorophenyl)methyl]-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 93333929
(2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 92988406
2-[[2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-pyrrolidin-1-ylpropan-1-one
CID 42860589
2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-morpholin-4-ylbutanamide
CID 46041785

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1S)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-morpholin-4-ylpropanamide?
The IUPAC name of (2R)-2-[[(1S)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-morpholin-4-ylpropanamide (CID 93335792) is (2R)-2-[[(1S)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-morpholin-4-ylpropanamide.
What is the SMILES notation for (2R)-2-[[(1S)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-morpholin-4-ylpropanamide?
The canonical SMILES for (2R)-2-[[(1S)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-morpholin-4-ylpropanamide is CC(C)C(=O)N1CCc2ccc(O[C@H](C)C(=O)NN3CCOCC3)cc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (2R)-2-[[(1S)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-morpholin-4-ylpropanamide?
The InChIKey is GWLCPKOVZKMOKM-KOSHJBKYSA-N. The full InChI is InChI=1S/C26H32FN3O4/c1-17(2)26(32)30-11-10-19-6-9-22(16-23(19)24(30)20-4-7-21(27)8-5-20)34-18(3)25(31)28-29-12-14-33-15-13-29/h4-9,16-18,24H,10-15H2,1-3H3,(H,28,31)/t18-,24+/m1/s1.
What are the key properties of (2R)-2-[[(1S)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-morpholin-4-ylpropanamide?
(2R)-2-[[(1S)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-morpholin-4-ylpropanamide has a molecular weight of 469.56 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1S)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-morpholin-4-ylpropanamide is sourced from PubChem (CID 93335792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).