3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-5-yl)methylamino]-2-fluorophenyl]propanoic acid

C21H23FN2O3 — CID 59368708

IUPAC3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-5-yl)methylamino]-2-fluorophenyl]propanoic acid
SMILESCC(=O)N1CCCc2c(CNc3ccc(CCC(=O)O)c(F)c3)cccc21
InChIInChI=1S/C21H23FN2O3/c1-14(25)24-11-3-5-18-16(4-2-6-20(18)24)13-23-17-9-7-15(19(22)12-17)8-10-21(26)27/h2,4,6-7,9,12,23H,3,5,8,10-11,13H2,1H3,(H,26,27)
InChIKeyPCCSJQOCPLRNRF-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.75
Rot. Bonds6

About 3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-5-yl)methylamino]-2-fluorophenyl]propanoic acid

3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-5-yl)methylamino]-2-fluorophenyl]propanoic acid (PubChem CID 59368708) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is 3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-5-yl)methylamino]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-5-yl)methylamino]-2-fluorophenyl]propanoic acid
PubChem CID59368708
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-5-yl)methylamino]-2-fluorophenyl]propanoic acid
SMILESCC(=O)N1CCCc2c(CNc3ccc(CCC(=O)O)c(F)c3)cccc21
InChIInChI=1S/C21H23FN2O3/c1-14(25)24-11-3-5-18-16(4-2-6-20(18)24)13-23-17-9-7-15(19(22)12-17)8-10-21(26)27/h2,4,6-7,9,12,23H,3,5,8,10-11,13H2,1H3,(H,26,27)
InChIKeyPCCSJQOCPLRNRF-UHFFFAOYSA-N
XLogP3.75
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-5-yl)methylamino]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-5-yl)methylamino]-2-fluorophenyl]propanoic acid (CID 59368708) is 3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-5-yl)methylamino]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-5-yl)methylamino]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-5-yl)methylamino]-2-fluorophenyl]propanoic acid is CC(=O)N1CCCc2c(CNc3ccc(CCC(=O)O)c(F)c3)cccc21.
What is the InChIKey of 3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-5-yl)methylamino]-2-fluorophenyl]propanoic acid?
The InChIKey is PCCSJQOCPLRNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3/c1-14(25)24-11-3-5-18-16(4-2-6-20(18)24)13-23-17-9-7-15(19(22)12-17)8-10-21(26)27/h2,4,6-7,9,12,23H,3,5,8,10-11,13H2,1H3,(H,26,27).
What are the key properties of 3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-5-yl)methylamino]-2-fluorophenyl]propanoic acid?
3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-5-yl)methylamino]-2-fluorophenyl]propanoic acid has a molecular weight of 370.42 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-5-yl)methylamino]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 59368708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).