2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-(4-prop-2-enylpiperazin-1-yl)ethanone

C26H30FN3O3 — CID 42860435

IUPAC2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-(4-prop-2-enylpiperazin-1-yl)ethanone
SMILESC=CCN1CCN(C(=O)COc2ccc3c(c2)C(c2cccc(F)c2)N(C(C)=O)CC3)CC1
InChIInChI=1S/C26H30FN3O3/c1-3-10-28-12-14-29(15-13-28)25(32)18-33-23-8-7-20-9-11-30(19(2)31)26(24(20)17-23)21-5-4-6-22(27)16-21/h3-8,16-17,26H,1,9-15,18H2,2H3
InChIKeyZRYVCXARFJGZKS-UHFFFAOYSA-N
MW451.54 g/mol
LogP3.03
Rot. Bonds6

About 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-(4-prop-2-enylpiperazin-1-yl)ethanone

2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-(4-prop-2-enylpiperazin-1-yl)ethanone (PubChem CID 42860435) has the molecular formula C26H30FN3O3 and a molecular weight of 451.54 g/mol. Its IUPAC name is 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-(4-prop-2-enylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-(4-prop-2-enylpiperazin-1-yl)ethanone
PubChem CID42860435
Molecular FormulaC26H30FN3O3
Molecular Weight451.54 g/mol
Exact Mass451.23
IUPAC Name2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-(4-prop-2-enylpiperazin-1-yl)ethanone
SMILESC=CCN1CCN(C(=O)COc2ccc3c(c2)C(c2cccc(F)c2)N(C(C)=O)CC3)CC1
InChIInChI=1S/C26H30FN3O3/c1-3-10-28-12-14-29(15-13-28)25(32)18-33-23-8-7-20-9-11-30(19(2)31)26(24(20)17-23)21-5-4-6-22(27)16-21/h3-8,16-17,26H,1,9-15,18H2,2H3
InChIKeyZRYVCXARFJGZKS-UHFFFAOYSA-N
XLogP3.03
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-(3-fluorophenyl)-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 98185058
1-[(1R)-1-(3-fluorophenyl)-7-[[5-(4-prop-2-enylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 98185050
2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylacetamide
CID 42860433
1-[(1R)-1-phenyl-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 92987902
2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide
CID 42861266
1-[(1S)-1-(4-fluorophenyl)-7-[(2R)-1-oxo-1-(4-prop-2-enylpiperazin-1-yl)propan-2-yl]oxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 92987873
N-(4-fluorophenyl)-2-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 46057781
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
1-[(1S)-1-(3-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 672629
3-methyl-1-[(1S)-7-[(2R)-1-oxo-1-(4-prop-2-enylpiperazin-1-yl)butan-2-yl]oxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 92987832
(2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one
CID 92987940
1-[(1S)-1-(4-fluorophenyl)-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 98185055

Frequently Asked Questions

What is the IUPAC name of 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-(4-prop-2-enylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-(4-prop-2-enylpiperazin-1-yl)ethanone (CID 42860435) is 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-(4-prop-2-enylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-(4-prop-2-enylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-(4-prop-2-enylpiperazin-1-yl)ethanone is C=CCN1CCN(C(=O)COc2ccc3c(c2)C(c2cccc(F)c2)N(C(C)=O)CC3)CC1.
What is the InChIKey of 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-(4-prop-2-enylpiperazin-1-yl)ethanone?
The InChIKey is ZRYVCXARFJGZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O3/c1-3-10-28-12-14-29(15-13-28)25(32)18-33-23-8-7-20-9-11-30(19(2)31)26(24(20)17-23)21-5-4-6-22(27)16-21/h3-8,16-17,26H,1,9-15,18H2,2H3.
What are the key properties of 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-(4-prop-2-enylpiperazin-1-yl)ethanone?
2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-(4-prop-2-enylpiperazin-1-yl)ethanone has a molecular weight of 451.54 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-(4-prop-2-enylpiperazin-1-yl)ethanone is sourced from PubChem (CID 42860435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).