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

C22H27FN2O2 — CID 59368569

IUPAC3-[2-fluoro-4-[(1-propan-2-yl-3,4-dihydro-2H-quinolin-5-yl)methylamino]phenyl]propanoic acid
SMILESCC(C)N1CCCc2c(CNc3ccc(CCC(=O)O)c(F)c3)cccc21
InChIInChI=1S/C22H27FN2O2/c1-15(2)25-12-4-6-19-17(5-3-7-21(19)25)14-24-18-10-8-16(20(23)13-18)9-11-22(26)27/h3,5,7-8,10,13,15,24H,4,6,9,11-12,14H2,1-2H3,(H,26,27)
InChIKeyJEUIUISRVXHFIG-UHFFFAOYSA-N
MW370.47 g/mol
LogP4.62
Rot. Bonds7

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

3-[2-fluoro-4-[(1-propan-2-yl-3,4-dihydro-2H-quinolin-5-yl)methylamino]phenyl]propanoic acid (PubChem CID 59368569) has the molecular formula C22H27FN2O2 and a molecular weight of 370.47 g/mol. Its IUPAC name is 3-[2-fluoro-4-[(1-propan-2-yl-3,4-dihydro-2H-quinolin-5-yl)methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[(1-propan-2-yl-3,4-dihydro-2H-quinolin-5-yl)methylamino]phenyl]propanoic acid
PubChem CID59368569
Molecular FormulaC22H27FN2O2
Molecular Weight370.47 g/mol
Exact Mass370.21
IUPAC Name3-[2-fluoro-4-[(1-propan-2-yl-3,4-dihydro-2H-quinolin-5-yl)methylamino]phenyl]propanoic acid
SMILESCC(C)N1CCCc2c(CNc3ccc(CCC(=O)O)c(F)c3)cccc21
InChIInChI=1S/C22H27FN2O2/c1-15(2)25-12-4-6-19-17(5-3-7-21(19)25)14-24-18-10-8-16(20(23)13-18)9-11-22(26)27/h3,5,7-8,10,13,15,24H,4,6,9,11-12,14H2,1-2H3,(H,26,27)
InChIKeyJEUIUISRVXHFIG-UHFFFAOYSA-N
XLogP4.62
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.62
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-propan-2-yl-3,4-dihydro-2H-quinolin-5-yl)methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[(1-propan-2-yl-3,4-dihydro-2H-quinolin-5-yl)methylamino]phenyl]propanoic acid (CID 59368569) is 3-[2-fluoro-4-[(1-propan-2-yl-3,4-dihydro-2H-quinolin-5-yl)methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[(1-propan-2-yl-3,4-dihydro-2H-quinolin-5-yl)methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[(1-propan-2-yl-3,4-dihydro-2H-quinolin-5-yl)methylamino]phenyl]propanoic acid is CC(C)N1CCCc2c(CNc3ccc(CCC(=O)O)c(F)c3)cccc21.
What is the InChIKey of 3-[2-fluoro-4-[(1-propan-2-yl-3,4-dihydro-2H-quinolin-5-yl)methylamino]phenyl]propanoic acid?
The InChIKey is JEUIUISRVXHFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O2/c1-15(2)25-12-4-6-19-17(5-3-7-21(19)25)14-24-18-10-8-16(20(23)13-18)9-11-22(26)27/h3,5,7-8,10,13,15,24H,4,6,9,11-12,14H2,1-2H3,(H,26,27).
What are the key properties of 3-[2-fluoro-4-[(1-propan-2-yl-3,4-dihydro-2H-quinolin-5-yl)methylamino]phenyl]propanoic acid?
3-[2-fluoro-4-[(1-propan-2-yl-3,4-dihydro-2H-quinolin-5-yl)methylamino]phenyl]propanoic acid has a molecular weight of 370.47 g/mol, XLogP of 4.62, 7 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-propan-2-yl-3,4-dihydro-2H-quinolin-5-yl)methylamino]phenyl]propanoic acid is sourced from PubChem (CID 59368569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).