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

C26H26F2N2O2 — CID 24989599

IUPAC3-[2-fluoro-4-[[1-(3-fluorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(c1cccc(F)c1)CCC2
InChIInChI=1S/C26H26F2N2O2/c1-17-20(16-29-22-11-9-18(24(28)15-22)10-12-25(31)32)8-7-19-4-3-13-30(26(17)19)23-6-2-5-21(27)14-23/h2,5-9,11,14-15,29H,3-4,10,12-13,16H2,1H3,(H,31,32)
InChIKeyGDFYASRFALKSEN-UHFFFAOYSA-N
MW436.50 g/mol
LogP5.99
Rot. Bonds7

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

3-[2-fluoro-4-[[1-(3-fluorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid (PubChem CID 24989599) has the molecular formula C26H26F2N2O2 and a molecular weight of 436.50 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[1-(3-fluorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[[1-(3-fluorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
PubChem CID24989599
Molecular FormulaC26H26F2N2O2
Molecular Weight436.50 g/mol
Exact Mass436.20
IUPAC Name3-[2-fluoro-4-[[1-(3-fluorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(c1cccc(F)c1)CCC2
InChIInChI=1S/C26H26F2N2O2/c1-17-20(16-29-22-11-9-18(24(28)15-22)10-12-25(31)32)8-7-19-4-3-13-30(26(17)19)23-6-2-5-21(27)14-23/h2,5-9,11,14-15,29H,3-4,10,12-13,16H2,1H3,(H,31,32)
InChIKeyGDFYASRFALKSEN-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

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

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Related Compounds

Tug-469
CID 46941175
3-{4-[(Naphthalen-2-ylmethyl)amino]phenyl}propanoic acid
CID 24825491
3-(4-{[(2',6'-Dimethylbiphenyl-3-yl)methyl]amino}phenyl)propanoic acid
CID 23157191
2-[4-[4-[1-(phenylcarbamoyl)-3,4-dihydro-2H-quinolin-6-yl]phenyl]cyclohexyl]acetic acid
CID 58064608
3-[4-[[3-(4-Methylphenyl)phenyl]methylamino]phenyl]propanoic acid
CID 54583099
3-[2-Fluoro-4-[[3-(2-methylphenyl)phenyl]methylamino]phenyl]propanoic acid
CID 60195038
3-[4-[[3-(2-Ethylphenyl)phenyl]methylamino]-2-fluorophenyl]propanoic acid
CID 60195039
3-[4-[[3-(2,6-Dimethylphenyl)phenyl]methylamino]-2-fluorophenyl]propanoic acid
CID 60195040
US10676458, Example 9
CID 131974911
US10676458, Example 6
CID 155818456
(1R,4aR,9aR)-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid
CID 44559986
3-[4-[Methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]propanoic acid
CID 71517848

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[[1-(3-fluorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[[1-(3-fluorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid (CID 24989599) is 3-[2-fluoro-4-[[1-(3-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-(3-fluorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[[1-(3-fluorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid is Cc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(c1cccc(F)c1)CCC2.
What is the InChIKey of 3-[2-fluoro-4-[[1-(3-fluorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The InChIKey is GDFYASRFALKSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N2O2/c1-17-20(16-29-22-11-9-18(24(28)15-22)10-12-25(31)32)8-7-19-4-3-13-30(26(17)19)23-6-2-5-21(27)14-23/h2,5-9,11,14-15,29H,3-4,10,12-13,16H2,1H3,(H,31,32).
What are the key properties of 3-[2-fluoro-4-[[1-(3-fluorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
3-[2-fluoro-4-[[1-(3-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-(3-fluorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid is sourced from PubChem (CID 24989599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).