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

C28H31FN2O2 — CID 24989220

IUPAC3-[2-fluoro-4-[[8-methyl-1-(2-phenylethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CCc1ccccc1)CCC2
InChIInChI=1S/C28H31FN2O2/c1-20-24(19-30-25-13-11-22(26(29)18-25)12-14-27(32)33)10-9-23-8-5-16-31(28(20)23)17-15-21-6-3-2-4-7-21/h2-4,6-7,9-11,13,18,30H,5,8,12,14-17,19H2,1H3,(H,32,33)
InChIKeyQAMQWKMATLZSNT-UHFFFAOYSA-N
MW446.57 g/mol
LogP5.76
Rot. Bonds9

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

3-[2-fluoro-4-[[8-methyl-1-(2-phenylethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid (PubChem CID 24989220) has the molecular formula C28H31FN2O2 and a molecular weight of 446.57 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[8-methyl-1-(2-phenylethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[[8-methyl-1-(2-phenylethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
PubChem CID24989220
Molecular FormulaC28H31FN2O2
Molecular Weight446.57 g/mol
Exact Mass446.24
IUPAC Name3-[2-fluoro-4-[[8-methyl-1-(2-phenylethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CCc1ccccc1)CCC2
InChIInChI=1S/C28H31FN2O2/c1-20-24(19-30-25-13-11-22(26(29)18-25)12-14-27(32)33)10-9-23-8-5-16-31(28(20)23)17-15-21-6-3-2-4-7-21/h2-4,6-7,9-11,13,18,30H,5,8,12,14-17,19H2,1H3,(H,32,33)
InChIKeyQAMQWKMATLZSNT-UHFFFAOYSA-N
XLogP5.76
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.76
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-[[8-methyl-1-(2-phenylethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[[8-methyl-1-(2-phenylethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid (CID 24989220) is 3-[2-fluoro-4-[[8-methyl-1-(2-phenylethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[[8-methyl-1-(2-phenylethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[[8-methyl-1-(2-phenylethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid is Cc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CCc1ccccc1)CCC2.
What is the InChIKey of 3-[2-fluoro-4-[[8-methyl-1-(2-phenylethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The InChIKey is QAMQWKMATLZSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O2/c1-20-24(19-30-25-13-11-22(26(29)18-25)12-14-27(32)33)10-9-23-8-5-16-31(28(20)23)17-15-21-6-3-2-4-7-21/h2-4,6-7,9-11,13,18,30H,5,8,12,14-17,19H2,1H3,(H,32,33).
What are the key properties of 3-[2-fluoro-4-[[8-methyl-1-(2-phenylethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
3-[2-fluoro-4-[[8-methyl-1-(2-phenylethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid has a molecular weight of 446.57 g/mol, XLogP of 5.76, 9 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-(2-phenylethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid is sourced from PubChem (CID 24989220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).