2-[2-(4-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

C20H20FNO3 — CID 120534059

IUPAC2-[2-(4-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCCC(C(=O)N1Cc2ccccc2C(C(=O)O)C1)c1ccc(F)cc1
InChIInChI=1S/C20H20FNO3/c1-2-16(13-7-9-15(21)10-8-13)19(23)22-11-14-5-3-4-6-17(14)18(12-22)20(24)25/h3-10,16,18H,2,11-12H2,1H3,(H,24,25)
InChIKeyIAMYSFOWBDITCQ-UHFFFAOYSA-N
MW341.38 g/mol
LogP3.53
Rot. Bonds4

About 2-[2-(4-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

2-[2-(4-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 120534059) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID120534059
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Name2-[2-(4-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCCC(C(=O)N1Cc2ccccc2C(C(=O)O)C1)c1ccc(F)cc1
InChIInChI=1S/C20H20FNO3/c1-2-16(13-7-9-15(21)10-8-13)19(23)22-11-14-5-3-4-6-17(14)18(12-22)20(24)25/h3-10,16,18H,2,11-12H2,1H3,(H,24,25)
InChIKeyIAMYSFOWBDITCQ-UHFFFAOYSA-N
XLogP3.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260962
2-(2-methylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263301
2-[butan-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260619
2-[1-hydroxypropan-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 104553147
2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262854
1-[2-(4-fluorophenyl)butanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122117274
2-(2-methylpropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262767
2-[2-[acetyl(methyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262849
2-(2-cyclobutylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 103932735
2-(1H-pyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263251
(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 96968919
1-[3-(4-fluorophenyl)azepan-1-yl]-2-phenylbutan-1-one
CID 121130947

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 120534059) is 2-[2-(4-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is CCC(C(=O)N1Cc2ccccc2C(C(=O)O)C1)c1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is IAMYSFOWBDITCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO3/c1-2-16(13-7-9-15(21)10-8-13)19(23)22-11-14-5-3-4-6-17(14)18(12-22)20(24)25/h3-10,16,18H,2,11-12H2,1H3,(H,24,25).
What are the key properties of 2-[2-(4-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
2-[2-(4-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 341.38 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 120534059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).