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

C28H30ClFN2O2 — CID 59369011

IUPAC3-[4-[[1-[2-(4-chlorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CCc1ccc(Cl)cc1)CCC2
InChIInChI=1S/C28H30ClFN2O2/c1-19-23(18-31-25-12-8-21(26(30)17-25)9-13-27(33)34)7-6-22-3-2-15-32(28(19)22)16-14-20-4-10-24(29)11-5-20/h4-8,10-12,17,31H,2-3,9,13-16,18H2,1H3,(H,33,34)
InChIKeyXGHPXKVVRLEREB-UHFFFAOYSA-N
MW481.01 g/mol
LogP6.41
Rot. Bonds9

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

3-[4-[[1-[2-(4-chlorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid (PubChem CID 59369011) has the molecular formula C28H30ClFN2O2 and a molecular weight of 481.01 g/mol. Its IUPAC name is 3-[4-[[1-[2-(4-chlorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[1-[2-(4-chlorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid
PubChem CID59369011
Molecular FormulaC28H30ClFN2O2
Molecular Weight481.01 g/mol
Exact Mass480.20
IUPAC Name3-[4-[[1-[2-(4-chlorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CCc1ccc(Cl)cc1)CCC2
InChIInChI=1S/C28H30ClFN2O2/c1-19-23(18-31-25-12-8-21(26(30)17-25)9-13-27(33)34)7-6-22-3-2-15-32(28(19)22)16-14-20-4-10-24(29)11-5-20/h4-8,10-12,17,31H,2-3,9,13-16,18H2,1H3,(H,33,34)
InChIKeyXGHPXKVVRLEREB-UHFFFAOYSA-N
XLogP6.41
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.01
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-[2-(4-chlorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[1-[2-(4-chlorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid (CID 59369011) is 3-[4-[[1-[2-(4-chlorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[1-[2-(4-chlorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[1-[2-(4-chlorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid is Cc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CCc1ccc(Cl)cc1)CCC2.
What is the InChIKey of 3-[4-[[1-[2-(4-chlorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid?
The InChIKey is XGHPXKVVRLEREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN2O2/c1-19-23(18-31-25-12-8-21(26(30)17-25)9-13-27(33)34)7-6-22-3-2-15-32(28(19)22)16-14-20-4-10-24(29)11-5-20/h4-8,10-12,17,31H,2-3,9,13-16,18H2,1H3,(H,33,34).
What are the key properties of 3-[4-[[1-[2-(4-chlorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid?
3-[4-[[1-[2-(4-chlorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid has a molecular weight of 481.01 g/mol, XLogP of 6.41, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-[2-(4-chlorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 59369011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).