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

C26H26F2N2O2 — CID 59368532

IUPAC3-[2-fluoro-4-[[1-(4-fluorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(c1ccc(F)cc1)CCC2
InChIInChI=1S/C26H26F2N2O2/c1-17-20(16-29-22-10-6-18(24(28)15-22)7-13-25(31)32)5-4-19-3-2-14-30(26(17)19)23-11-8-21(27)9-12-23/h4-6,8-12,15,29H,2-3,7,13-14,16H2,1H3,(H,31,32)
InChIKeyLXSVJLVWUKZCLN-UHFFFAOYSA-N
MW436.50 g/mol
LogP5.99
Rot. Bonds7

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

3-[2-fluoro-4-[[1-(4-fluorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid (PubChem CID 59368532) has the molecular formula C26H26F2N2O2 and a molecular weight of 436.50 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[1-(4-fluorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[[1-(4-fluorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
PubChem CID59368532
Molecular FormulaC26H26F2N2O2
Molecular Weight436.50 g/mol
Exact Mass436.20
IUPAC Name3-[2-fluoro-4-[[1-(4-fluorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(c1ccc(F)cc1)CCC2
InChIInChI=1S/C26H26F2N2O2/c1-17-20(16-29-22-10-6-18(24(28)15-22)7-13-25(31)32)5-4-19-3-2-14-30(26(17)19)23-11-8-21(27)9-12-23/h4-6,8-12,15,29H,2-3,7,13-14,16H2,1H3,(H,31,32)
InChIKeyLXSVJLVWUKZCLN-UHFFFAOYSA-N
XLogP5.99
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 55.99
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-(4-fluorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[[1-(4-fluorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid (CID 59368532) is 3-[2-fluoro-4-[[1-(4-fluorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[[1-(4-fluorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[[1-(4-fluorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid is Cc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(c1ccc(F)cc1)CCC2.
What is the InChIKey of 3-[2-fluoro-4-[[1-(4-fluorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The InChIKey is LXSVJLVWUKZCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N2O2/c1-17-20(16-29-22-10-6-18(24(28)15-22)7-13-25(31)32)5-4-19-3-2-14-30(26(17)19)23-11-8-21(27)9-12-23/h4-6,8-12,15,29H,2-3,7,13-14,16H2,1H3,(H,31,32).
What are the key properties of 3-[2-fluoro-4-[[1-(4-fluorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
3-[2-fluoro-4-[[1-(4-fluorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid has a molecular weight of 436.50 g/mol, XLogP of 5.99, 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-(4-fluorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid is sourced from PubChem (CID 59368532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).