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

C28H31FN2O3 — CID 59368949

IUPAC3-[2-fluoro-4-[[1-(2-hydroxy-2-phenylethyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CC(O)c1ccccc1)CCC2
InChIInChI=1S/C28H31FN2O3/c1-19-23(17-30-24-13-11-20(25(29)16-24)12-14-27(33)34)10-9-22-8-5-15-31(28(19)22)18-26(32)21-6-3-2-4-7-21/h2-4,6-7,9-11,13,16,26,30,32H,5,8,12,14-15,17-18H2,1H3,(H,33,34)
InChIKeySSILLZSQYAFZDV-UHFFFAOYSA-N
MW462.57 g/mol
LogP5.25
Rot. Bonds9

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

3-[2-fluoro-4-[[1-(2-hydroxy-2-phenylethyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid (PubChem CID 59368949) has the molecular formula C28H31FN2O3 and a molecular weight of 462.57 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[1-(2-hydroxy-2-phenylethyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[[1-(2-hydroxy-2-phenylethyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
PubChem CID59368949
Molecular FormulaC28H31FN2O3
Molecular Weight462.57 g/mol
Exact Mass462.23
IUPAC Name3-[2-fluoro-4-[[1-(2-hydroxy-2-phenylethyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CC(O)c1ccccc1)CCC2
InChIInChI=1S/C28H31FN2O3/c1-19-23(17-30-24-13-11-20(25(29)16-24)12-14-27(33)34)10-9-22-8-5-15-31(28(19)22)18-26(32)21-6-3-2-4-7-21/h2-4,6-7,9-11,13,16,26,30,32H,5,8,12,14-15,17-18H2,1H3,(H,33,34)
InChIKeySSILLZSQYAFZDV-UHFFFAOYSA-N
XLogP5.25
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[[1-(2-hydroxy-2-phenylethyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[[1-(2-hydroxy-2-phenylethyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid (CID 59368949) is 3-[2-fluoro-4-[[1-(2-hydroxy-2-phenylethyl)-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-hydroxy-2-phenylethyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[[1-(2-hydroxy-2-phenylethyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid is Cc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CC(O)c1ccccc1)CCC2.
What is the InChIKey of 3-[2-fluoro-4-[[1-(2-hydroxy-2-phenylethyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The InChIKey is SSILLZSQYAFZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O3/c1-19-23(17-30-24-13-11-20(25(29)16-24)12-14-27(33)34)10-9-22-8-5-15-31(28(19)22)18-26(32)21-6-3-2-4-7-21/h2-4,6-7,9-11,13,16,26,30,32H,5,8,12,14-15,17-18H2,1H3,(H,33,34).
What are the key properties of 3-[2-fluoro-4-[[1-(2-hydroxy-2-phenylethyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
3-[2-fluoro-4-[[1-(2-hydroxy-2-phenylethyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid has a molecular weight of 462.57 g/mol, XLogP of 5.25, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[[1-(2-hydroxy-2-phenylethyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid is sourced from PubChem (CID 59368949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).