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

C27H28F2N2O2 — CID 59368839

IUPAC3-[2-fluoro-4-[[1-(4-fluoro-2-methylphenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
SMILESCc1cc(F)ccc1N1CCCc2ccc(CNc3ccc(CCC(=O)O)c(F)c3)c(C)c21
InChIInChI=1S/C27H28F2N2O2/c1-17-14-22(28)9-11-25(17)31-13-3-4-20-5-6-21(18(2)27(20)31)16-30-23-10-7-19(24(29)15-23)8-12-26(32)33/h5-7,9-11,14-15,30H,3-4,8,12-13,16H2,1-2H3,(H,32,33)
InChIKeyXGHQIIPCPMIDPB-UHFFFAOYSA-N
MW450.53 g/mol
LogP6.30
Rot. Bonds7

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

3-[2-fluoro-4-[[1-(4-fluoro-2-methylphenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid (PubChem CID 59368839) has the molecular formula C27H28F2N2O2 and a molecular weight of 450.53 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[1-(4-fluoro-2-methylphenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[[1-(4-fluoro-2-methylphenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
PubChem CID59368839
Molecular FormulaC27H28F2N2O2
Molecular Weight450.53 g/mol
Exact Mass450.21
IUPAC Name3-[2-fluoro-4-[[1-(4-fluoro-2-methylphenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
SMILESCc1cc(F)ccc1N1CCCc2ccc(CNc3ccc(CCC(=O)O)c(F)c3)c(C)c21
InChIInChI=1S/C27H28F2N2O2/c1-17-14-22(28)9-11-25(17)31-13-3-4-20-5-6-21(18(2)27(20)31)16-30-23-10-7-19(24(29)15-23)8-12-26(32)33/h5-7,9-11,14-15,30H,3-4,8,12-13,16H2,1-2H3,(H,32,33)
InChIKeyXGHQIIPCPMIDPB-UHFFFAOYSA-N
XLogP6.30
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 56.30
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-fluoro-2-methylphenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[[1-(4-fluoro-2-methylphenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid (CID 59368839) is 3-[2-fluoro-4-[[1-(4-fluoro-2-methylphenyl)-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-fluoro-2-methylphenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[[1-(4-fluoro-2-methylphenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid is Cc1cc(F)ccc1N1CCCc2ccc(CNc3ccc(CCC(=O)O)c(F)c3)c(C)c21.
What is the InChIKey of 3-[2-fluoro-4-[[1-(4-fluoro-2-methylphenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The InChIKey is XGHQIIPCPMIDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N2O2/c1-17-14-22(28)9-11-25(17)31-13-3-4-20-5-6-21(18(2)27(20)31)16-30-23-10-7-19(24(29)15-23)8-12-26(32)33/h5-7,9-11,14-15,30H,3-4,8,12-13,16H2,1-2H3,(H,32,33).
What are the key properties of 3-[2-fluoro-4-[[1-(4-fluoro-2-methylphenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
3-[2-fluoro-4-[[1-(4-fluoro-2-methylphenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid has a molecular weight of 450.53 g/mol, XLogP of 6.30, 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-fluoro-2-methylphenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid is sourced from PubChem (CID 59368839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).