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

C26H27FN2O2 — CID 24989221

IUPAC3-[2-fluoro-4-[(8-methyl-1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(c1ccccc1)CCC2
InChIInChI=1S/C26H27FN2O2/c1-18-21(17-28-22-13-11-19(24(27)16-22)12-14-25(30)31)10-9-20-6-5-15-29(26(18)20)23-7-3-2-4-8-23/h2-4,7-11,13,16,28H,5-6,12,14-15,17H2,1H3,(H,30,31)
InChIKeyBJFSUPILGBAMIG-UHFFFAOYSA-N
MW418.51 g/mol
LogP5.85
Rot. Bonds7

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

3-[2-fluoro-4-[(8-methyl-1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoic acid (PubChem CID 24989221) has the molecular formula C26H27FN2O2 and a molecular weight of 418.51 g/mol. Its IUPAC name is 3-[2-fluoro-4-[(8-methyl-1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[(8-methyl-1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoic acid
PubChem CID24989221
Molecular FormulaC26H27FN2O2
Molecular Weight418.51 g/mol
Exact Mass418.21
IUPAC Name3-[2-fluoro-4-[(8-methyl-1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(c1ccccc1)CCC2
InChIInChI=1S/C26H27FN2O2/c1-18-21(17-28-22-13-11-19(24(27)16-22)12-14-25(30)31)10-9-20-6-5-15-29(26(18)20)23-7-3-2-4-8-23/h2-4,7-11,13,16,28H,5-6,12,14-15,17H2,1H3,(H,30,31)
InChIKeyBJFSUPILGBAMIG-UHFFFAOYSA-N
XLogP5.85
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-fluoro-4-[(8-methyl-1-phenyl-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-{[(4-Phenylphenyl)methyl]amino}phenyl)propanoic acid
CID 24825484
3-(3-{[(4-Phenylphenyl)methyl]amino}phenyl)propanoic acid
CID 24825486
3-{4-[(Naphthalen-2-ylmethyl)amino]phenyl}propanoic acid
CID 24825491
3-(4-Methylphenyl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride
CID 49862018
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
5-[2-(4-fluorophenyl)-1-oxo-6-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)carbamoyl]isoquinolin-3-yl]pentanoic acid
CID 90095975
3-[4-[(3-Phenylphenyl)methylamino]phenyl]propanoic acid
CID 54583098
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[(8-methyl-1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[(8-methyl-1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoic acid (CID 24989221) is 3-[2-fluoro-4-[(8-methyl-1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[(8-methyl-1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[(8-methyl-1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoic acid is Cc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(c1ccccc1)CCC2.
What is the InChIKey of 3-[2-fluoro-4-[(8-methyl-1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoic acid?
The InChIKey is BJFSUPILGBAMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O2/c1-18-21(17-28-22-13-11-19(24(27)16-22)12-14-25(30)31)10-9-20-6-5-15-29(26(18)20)23-7-3-2-4-8-23/h2-4,7-11,13,16,28H,5-6,12,14-15,17H2,1H3,(H,30,31).
What are the key properties of 3-[2-fluoro-4-[(8-methyl-1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoic acid?
3-[2-fluoro-4-[(8-methyl-1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoic acid has a molecular weight of 418.51 g/mol, XLogP of 5.85, 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-[(8-methyl-1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoic acid is sourced from PubChem (CID 24989221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).