3-[2-fluoro-4-[[1-[2-(4-fluorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid

C28H30F2N2O2 — CID 59368638

IUPAC3-[2-fluoro-4-[[1-[2-(4-fluorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CCc1ccc(F)cc1)CCC2
InChIInChI=1S/C28H30F2N2O2/c1-19-23(18-31-25-12-8-21(26(30)17-25)9-13-27(33)34)7-6-22-3-2-15-32(28(19)22)16-14-20-4-10-24(29)11-5-20/h4-8,10-12,17,31H,2-3,9,13-16,18H2,1H3,(H,33,34)
InChIKeyONGAGAXZPYERPY-UHFFFAOYSA-N
MW464.56 g/mol
LogP5.90
Rot. Bonds9

About 3-[2-fluoro-4-[[1-[2-(4-fluorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid

3-[2-fluoro-4-[[1-[2-(4-fluorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid (PubChem CID 59368638) has the molecular formula C28H30F2N2O2 and a molecular weight of 464.56 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[1-[2-(4-fluorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[[1-[2-(4-fluorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
PubChem CID59368638
Molecular FormulaC28H30F2N2O2
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name3-[2-fluoro-4-[[1-[2-(4-fluorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CCc1ccc(F)cc1)CCC2
InChIInChI=1S/C28H30F2N2O2/c1-19-23(18-31-25-12-8-21(26(30)17-25)9-13-27(33)34)7-6-22-3-2-15-32(28(19)22)16-14-20-4-10-24(29)11-5-20/h4-8,10-12,17,31H,2-3,9,13-16,18H2,1H3,(H,33,34)
InChIKeyONGAGAXZPYERPY-UHFFFAOYSA-N
XLogP5.90
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[[1-[2-(4-fluorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[[1-[2-(4-fluorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid (CID 59368638) is 3-[2-fluoro-4-[[1-[2-(4-fluorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[[1-[2-(4-fluorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[[1-[2-(4-fluorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid is Cc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CCc1ccc(F)cc1)CCC2.
What is the InChIKey of 3-[2-fluoro-4-[[1-[2-(4-fluorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The InChIKey is ONGAGAXZPYERPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N2O2/c1-19-23(18-31-25-12-8-21(26(30)17-25)9-13-27(33)34)7-6-22-3-2-15-32(28(19)22)16-14-20-4-10-24(29)11-5-20/h4-8,10-12,17,31H,2-3,9,13-16,18H2,1H3,(H,33,34).
What are the key properties of 3-[2-fluoro-4-[[1-[2-(4-fluorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
3-[2-fluoro-4-[[1-[2-(4-fluorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid has a molecular weight of 464.56 g/mol, XLogP of 5.90, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[[1-[2-(4-fluorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid is sourced from PubChem (CID 59368638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).