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

C20H20FNO3 — CID 42691560

IUPACmethyl 4-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCc2ccccc2C1c1ccccc1F
InChIInChI=1S/C20H20FNO3/c1-25-19(24)11-10-18(23)22-13-12-14-6-2-3-7-15(14)20(22)16-8-4-5-9-17(16)21/h2-9,20H,10-13H2,1H3
InChIKeyXVYKCMSJDPATQN-UHFFFAOYSA-N
MW341.38 g/mol
LogP3.25
Rot. Bonds4

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

methyl 4-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate (PubChem CID 42691560) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is methyl 4-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate
PubChem CID42691560
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Namemethyl 4-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCc2ccccc2C1c1ccccc1F
InChIInChI=1S/C20H20FNO3/c1-25-19(24)11-10-18(23)22-13-12-14-6-2-3-7-15(14)20(22)16-8-4-5-9-17(16)21/h2-9,20H,10-13H2,1H3
InChIKeyXVYKCMSJDPATQN-UHFFFAOYSA-N
XLogP3.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate with MolForge

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Related Compounds

1-[1-(2,2-Diphenylethyl)-6-fluoro-3,4-dihydroisoquinolin-2(1H)-yl]ethan-1-one
CID 44395896
Ethyl (1S)-1-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 25178885
Methyl 1-[bis(4-fluorophenyl)methyl]piperidine-4-carboxylate
CID 4782335
1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 12391067
4-(3,4-dihydroisoquinolin-2(1H)-yl)-4-oxobutanoic acid
CID 2933228
Ethyl 3-methyl-4-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 39056
ethyl 2-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate
CID 46095417
cis-(1S,2R)-2-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 145974303
(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-phenylethyl)piperidin-4-yl]methanone
CID 53493301
trifluoromethyl (4aS,6S)-6-methyl-3,4,4a,6-tetrahydro-2H-phenanthridine-5-carboxylate
CID 134946401
methyl 9-(3,4-dihydroisoquinolin-2(1H)-yl)-8-fluoro-9-oxononanoate
CID 135391123
(S)-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylic acid 2-methylpropan-2-yl ester
CID 67079183

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate (CID 42691560) is methyl 4-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCc2ccccc2C1c1ccccc1F.
What is the InChIKey of methyl 4-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate?
The InChIKey is XVYKCMSJDPATQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO3/c1-25-19(24)11-10-18(23)22-13-12-14-6-2-3-7-15(14)20(22)16-8-4-5-9-17(16)21/h2-9,20H,10-13H2,1H3.
What are the key properties of methyl 4-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate?
methyl 4-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate has a molecular weight of 341.38 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate is sourced from PubChem (CID 42691560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).