1-[(1S)-1-(4-fluorophenyl)-7-(2-oxo-2-pyrrolidin-1-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one

C25H29FN2O3 — CID 93336206

IUPAC1-[(1S)-1-(4-fluorophenyl)-7-(2-oxo-2-pyrrolidin-1-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCc2ccc(OCC(=O)N3CCCC3)cc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C25H29FN2O3/c1-17(2)25(30)28-14-11-18-7-10-21(31-16-23(29)27-12-3-4-13-27)15-22(18)24(28)19-5-8-20(26)9-6-19/h5-10,15,17,24H,3-4,11-14,16H2,1-2H3/t24-/m0/s1
InChIKeyIFTCFNVBEDETRS-DEOSSOPVSA-N
MW424.52 g/mol
LogP3.96
Rot. Bonds5

About 1-[(1S)-1-(4-fluorophenyl)-7-(2-oxo-2-pyrrolidin-1-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one

1-[(1S)-1-(4-fluorophenyl)-7-(2-oxo-2-pyrrolidin-1-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one (PubChem CID 93336206) has the molecular formula C25H29FN2O3 and a molecular weight of 424.52 g/mol. Its IUPAC name is 1-[(1S)-1-(4-fluorophenyl)-7-(2-oxo-2-pyrrolidin-1-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(1S)-1-(4-fluorophenyl)-7-(2-oxo-2-pyrrolidin-1-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
PubChem CID93336206
Molecular FormulaC25H29FN2O3
Molecular Weight424.52 g/mol
Exact Mass424.22
IUPAC Name1-[(1S)-1-(4-fluorophenyl)-7-(2-oxo-2-pyrrolidin-1-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCc2ccc(OCC(=O)N3CCCC3)cc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C25H29FN2O3/c1-17(2)25(30)28-14-11-18-7-10-21(31-16-23(29)27-12-3-4-13-27)15-22(18)24(28)19-5-8-20(26)9-6-19/h5-10,15,17,24H,3-4,11-14,16H2,1-2H3/t24-/m0/s1
InChIKeyIFTCFNVBEDETRS-DEOSSOPVSA-N
XLogP3.96
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(4-fluorophenyl)-7-(2-morpholin-4-yl-2-oxoethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 42860515
(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
2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylacetamide
CID 42860141
2-[[2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylacetamide
CID 46058005
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-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide
CID 42860548
2-[[2-(cyclopentanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-pyrrolidin-1-ylpropan-1-one
CID 42860589
2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide
CID 46058356
N-(4-fluorophenyl)-5-[[1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 42860739
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-[[(1S)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-morpholin-4-ylpropanamide
CID 93335792

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-fluorophenyl)-7-(2-oxo-2-pyrrolidin-1-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one?
The IUPAC name of 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) is 1-[(1S)-1-(4-fluorophenyl)-7-(2-oxo-2-pyrrolidin-1-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(1S)-1-(4-fluorophenyl)-7-(2-oxo-2-pyrrolidin-1-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(1S)-1-(4-fluorophenyl)-7-(2-oxo-2-pyrrolidin-1-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCc2ccc(OCC(=O)N3CCCC3)cc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of 1-[(1S)-1-(4-fluorophenyl)-7-(2-oxo-2-pyrrolidin-1-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one?
The InChIKey is IFTCFNVBEDETRS-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H29FN2O3/c1-17(2)25(30)28-14-11-18-7-10-21(31-16-23(29)27-12-3-4-13-27)15-22(18)24(28)19-5-8-20(26)9-6-19/h5-10,15,17,24H,3-4,11-14,16H2,1-2H3/t24-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-fluorophenyl)-7-(2-oxo-2-pyrrolidin-1-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one?
1-[(1S)-1-(4-fluorophenyl)-7-(2-oxo-2-pyrrolidin-1-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one has a molecular weight of 424.52 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-fluorophenyl)-7-(2-oxo-2-pyrrolidin-1-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 93336206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).