3-[2-fluoro-4-[[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoic acid

C25H25FN2O3 — CID 59369252

IUPAC3-[2-fluoro-4-[[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(COc2cccc3c2N(Cc2ccccn2)CCC3)cc1F
InChIInChI=1S/C25H25FN2O3/c26-22-15-18(9-10-19(22)11-12-24(29)30)17-31-23-8-3-5-20-6-4-14-28(25(20)23)16-21-7-1-2-13-27-21/h1-3,5,7-10,13,15H,4,6,11-12,14,16-17H2,(H,29,30)
InChIKeyGMIANAFKDKCZBW-UHFFFAOYSA-N
MW420.48 g/mol
LogP4.77
Rot. Bonds8

About 3-[2-fluoro-4-[[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoic acid

3-[2-fluoro-4-[[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoic acid (PubChem CID 59369252) has the molecular formula C25H25FN2O3 and a molecular weight of 420.48 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoic acid
PubChem CID59369252
Molecular FormulaC25H25FN2O3
Molecular Weight420.48 g/mol
Exact Mass420.18
IUPAC Name3-[2-fluoro-4-[[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(COc2cccc3c2N(Cc2ccccn2)CCC3)cc1F
InChIInChI=1S/C25H25FN2O3/c26-22-15-18(9-10-19(22)11-12-24(29)30)17-31-23-8-3-5-20-6-4-14-28(25(20)23)16-21-7-1-2-13-27-21/h1-3,5,7-10,13,15H,4,6,11-12,14,16-17H2,(H,29,30)
InChIKeyGMIANAFKDKCZBW-UHFFFAOYSA-N
XLogP4.77
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoic acid (CID 59369252) is 3-[2-fluoro-4-[[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoic acid is O=C(O)CCc1ccc(COc2cccc3c2N(Cc2ccccn2)CCC3)cc1F.
What is the InChIKey of 3-[2-fluoro-4-[[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoic acid?
The InChIKey is GMIANAFKDKCZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O3/c26-22-15-18(9-10-19(22)11-12-24(29)30)17-31-23-8-3-5-20-6-4-14-28(25(20)23)16-21-7-1-2-13-27-21/h1-3,5,7-10,13,15H,4,6,11-12,14,16-17H2,(H,29,30).
What are the key properties of 3-[2-fluoro-4-[[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoic acid?
3-[2-fluoro-4-[[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoic acid has a molecular weight of 420.48 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoic acid is sourced from PubChem (CID 59369252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).