1-[1-(4-fluorophenyl)-7-(2-morpholin-4-yl-2-oxoethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one

C25H29FN2O4 — CID 42860515

IUPAC1-[1-(4-fluorophenyl)-7-(2-morpholin-4-yl-2-oxoethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCc2ccc(OCC(=O)N3CCOCC3)cc2C1c1ccc(F)cc1
InChIInChI=1S/C25H29FN2O4/c1-17(2)25(30)28-10-9-18-5-8-21(32-16-23(29)27-11-13-31-14-12-27)15-22(18)24(28)19-3-6-20(26)7-4-19/h3-8,15,17,24H,9-14,16H2,1-2H3
InChIKeyYEJOWYOPTUHKAS-UHFFFAOYSA-N
MW440.52 g/mol
LogP3.19
Rot. Bonds5

About 1-[1-(4-fluorophenyl)-7-(2-morpholin-4-yl-2-oxoethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one

1-[1-(4-fluorophenyl)-7-(2-morpholin-4-yl-2-oxoethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one (PubChem CID 42860515) has the molecular formula C25H29FN2O4 and a molecular weight of 440.52 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-7-(2-morpholin-4-yl-2-oxoethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-7-(2-morpholin-4-yl-2-oxoethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
PubChem CID42860515
Molecular FormulaC25H29FN2O4
Molecular Weight440.52 g/mol
Exact Mass440.21
IUPAC Name1-[1-(4-fluorophenyl)-7-(2-morpholin-4-yl-2-oxoethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCc2ccc(OCC(=O)N3CCOCC3)cc2C1c1ccc(F)cc1
InChIInChI=1S/C25H29FN2O4/c1-17(2)25(30)28-10-9-18-5-8-21(32-16-23(29)27-11-13-31-14-12-27)15-22(18)24(28)19-3-6-20(26)7-4-19/h3-8,15,17,24H,9-14,16H2,1-2H3
InChIKeyYEJOWYOPTUHKAS-UHFFFAOYSA-N
XLogP3.19
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
(2R)-2-[[(1S)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-morpholin-4-ylpropanamide
CID 93335792
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
1-[1-(4-fluorophenyl)-7-[[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 46059029
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
N-(4-fluorophenyl)-5-[[1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 42860739
2-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide
CID 42860548
2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylacetamide
CID 42860141
2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide
CID 46058356
2-[[2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylacetamide
CID 46058005
N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 93334558

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-7-(2-morpholin-4-yl-2-oxoethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[1-(4-fluorophenyl)-7-(2-morpholin-4-yl-2-oxoethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one (CID 42860515) is 1-[1-(4-fluorophenyl)-7-(2-morpholin-4-yl-2-oxoethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-7-(2-morpholin-4-yl-2-oxoethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[1-(4-fluorophenyl)-7-(2-morpholin-4-yl-2-oxoethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCc2ccc(OCC(=O)N3CCOCC3)cc2C1c1ccc(F)cc1.
What is the InChIKey of 1-[1-(4-fluorophenyl)-7-(2-morpholin-4-yl-2-oxoethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one?
The InChIKey is YEJOWYOPTUHKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O4/c1-17(2)25(30)28-10-9-18-5-8-21(32-16-23(29)27-11-13-31-14-12-27)15-22(18)24(28)19-3-6-20(26)7-4-19/h3-8,15,17,24H,9-14,16H2,1-2H3.
What are the key properties of 1-[1-(4-fluorophenyl)-7-(2-morpholin-4-yl-2-oxoethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one?
1-[1-(4-fluorophenyl)-7-(2-morpholin-4-yl-2-oxoethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one has a molecular weight of 440.52 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-7-(2-morpholin-4-yl-2-oxoethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 42860515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).