3-[2-fluoro-4-[[1-(2-phenylethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid

C27H29FN2O2 — CID 24989218

IUPAC3-[2-fluoro-4-[[1-(2-phenylethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NCc2cccc3c2CCCN3CCc2ccccc2)cc1F
InChIInChI=1S/C27H29FN2O2/c28-25-18-23(13-11-21(25)12-14-27(31)32)29-19-22-8-4-10-26-24(22)9-5-16-30(26)17-15-20-6-2-1-3-7-20/h1-4,6-8,10-11,13,18,29H,5,9,12,14-17,19H2,(H,31,32)
InChIKeyKGFIOFOOWQJNCG-UHFFFAOYSA-N
MW432.54 g/mol
LogP5.45
Rot. Bonds9

About 3-[2-fluoro-4-[[1-(2-phenylethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid

3-[2-fluoro-4-[[1-(2-phenylethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid (PubChem CID 24989218) has the molecular formula C27H29FN2O2 and a molecular weight of 432.54 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[1-(2-phenylethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[[1-(2-phenylethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid
PubChem CID24989218
Molecular FormulaC27H29FN2O2
Molecular Weight432.54 g/mol
Exact Mass432.22
IUPAC Name3-[2-fluoro-4-[[1-(2-phenylethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NCc2cccc3c2CCCN3CCc2ccccc2)cc1F
InChIInChI=1S/C27H29FN2O2/c28-25-18-23(13-11-21(25)12-14-27(31)32)29-19-22-8-4-10-26-24(22)9-5-16-30(26)17-15-20-6-2-1-3-7-20/h1-4,6-8,10-11,13,18,29H,5,9,12,14-17,19H2,(H,31,32)
InChIKeyKGFIOFOOWQJNCG-UHFFFAOYSA-N
XLogP5.45
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.54
LogP ≤ 55.45
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-phenylethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[[1-(2-phenylethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid (CID 24989218) is 3-[2-fluoro-4-[[1-(2-phenylethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[[1-(2-phenylethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[[1-(2-phenylethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid is O=C(O)CCc1ccc(NCc2cccc3c2CCCN3CCc2ccccc2)cc1F.
What is the InChIKey of 3-[2-fluoro-4-[[1-(2-phenylethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid?
The InChIKey is KGFIOFOOWQJNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O2/c28-25-18-23(13-11-21(25)12-14-27(31)32)29-19-22-8-4-10-26-24(22)9-5-16-30(26)17-15-20-6-2-1-3-7-20/h1-4,6-8,10-11,13,18,29H,5,9,12,14-17,19H2,(H,31,32).
What are the key properties of 3-[2-fluoro-4-[[1-(2-phenylethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid?
3-[2-fluoro-4-[[1-(2-phenylethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid has a molecular weight of 432.54 g/mol, XLogP of 5.45, 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-phenylethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid is sourced from PubChem (CID 24989218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).