2-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

C21H20FNO5 — CID 120689256

IUPAC2-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCOc1ccc(C(=O)CCC(=O)N2Cc3ccccc3C(C(=O)O)C2)cc1F
InChIInChI=1S/C21H20FNO5/c1-28-19-8-6-13(10-17(19)22)18(24)7-9-20(25)23-11-14-4-2-3-5-15(14)16(12-23)21(26)27/h2-6,8,10,16H,7,9,11-12H2,1H3,(H,26,27)
InChIKeyWLSVRKKJIYYSHQ-UHFFFAOYSA-N
MW385.39 g/mol
LogP3.01
Rot. Bonds6

About 2-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

2-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 120689256) has the molecular formula C21H20FNO5 and a molecular weight of 385.39 g/mol. Its IUPAC name is 2-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID120689256
Molecular FormulaC21H20FNO5
Molecular Weight385.39 g/mol
Exact Mass385.13
IUPAC Name2-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCOc1ccc(C(=O)CCC(=O)N2Cc3ccccc3C(C(=O)O)C2)cc1F
InChIInChI=1S/C21H20FNO5/c1-28-19-8-6-13(10-17(19)22)18(24)7-9-20(25)23-11-14-4-2-3-5-15(14)16(12-23)21(26)27/h2-6,8,10,16H,7,9,11-12H2,1H3,(H,26,27)
InChIKeyWLSVRKKJIYYSHQ-UHFFFAOYSA-N
XLogP3.01
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid with MolForge

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Related Compounds

1-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 120691608
2-[5-(4-methoxyphenyl)-5-oxopentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120689229
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 120746928
1-(4-cyclohexylpiperazin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 18456270
1-(3-aminopiperidin-1-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119378228
1-(4-ethoxy-3-methylphenyl)-4-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]butane-1,4-dione
CID 96580871
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119635965
2-(2-methylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263301
1-(3-fluoro-4-methoxyphenyl)-4-(3-piperazin-1-ylpyrrolidin-1-yl)butane-1,4-dione
CID 120994324
1-(3-fluoro-4-methoxyphenyl)-3-phenylpropan-1-one
CID 43474033
2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262854
methyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
CID 65096259

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 120689256) is 2-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is COc1ccc(C(=O)CCC(=O)N2Cc3ccccc3C(C(=O)O)C2)cc1F.
What is the InChIKey of 2-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is WLSVRKKJIYYSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO5/c1-28-19-8-6-13(10-17(19)22)18(24)7-9-20(25)23-11-14-4-2-3-5-15(14)16(12-23)21(26)27/h2-6,8,10,16H,7,9,11-12H2,1H3,(H,26,27).
What are the key properties of 2-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
2-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 385.39 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 120689256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).