methyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate

C19H18FNO3 — CID 155390511

IUPACmethyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H18FNO3/c1-24-18(23)12-17(22)21-11-10-13-4-2-3-5-16(13)19(21)14-6-8-15(20)9-7-14/h2-9,19H,10-12H2,1H3/t19-/m0/s1
InChIKeyXSACIIPIEIIDTB-IBGZPJMESA-N
MW327.36 g/mol
LogP2.86
Rot. Bonds3

About methyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate

methyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate (PubChem CID 155390511) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is methyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate
PubChem CID155390511
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Namemethyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H18FNO3/c1-24-18(23)12-17(22)21-11-10-13-4-2-3-5-16(13)19(21)14-6-8-15(20)9-7-14/h2-9,19H,10-12H2,1H3/t19-/m0/s1
InChIKeyXSACIIPIEIIDTB-IBGZPJMESA-N
XLogP2.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 155390479
ethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266263
ethane;1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-dione
CID 170615705
1-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(3R)-pyrrolidin-3-yl]propan-1-one
CID 167698452
(2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone
CID 175722692
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 155397656
(1-methylpiperidin-4-yl)methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397402
[3-[2-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]carbamic acid
CID 156506798
[(1S,2S)-2-aminocyclobutyl]methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156525171
2-(4-amino-2-bicyclo[2.1.1]hexanyl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 156525395
methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072
1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]ethanone
CID 155397446

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate?
The IUPAC name of methyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate (CID 155390511) is methyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate?
The canonical SMILES for methyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate is COC(=O)CC(=O)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of methyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate?
The InChIKey is XSACIIPIEIIDTB-IBGZPJMESA-N. The full InChI is InChI=1S/C19H18FNO3/c1-24-18(23)12-17(22)21-11-10-13-4-2-3-5-16(13)19(21)14-6-8-15(20)9-7-14/h2-9,19H,10-12H2,1H3/t19-/m0/s1.
What are the key properties of methyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate?
methyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate has a molecular weight of 327.36 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate is sourced from PubChem (CID 155390511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).