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

C28H30ClFN2O2 — CID 59368681

IUPAC3-[4-[[1-[2-(3-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(CCc1cccc(Cl)c1)CCC2
InChIInChI=1S/C28H30ClFN2O2/c1-19-23(18-31-25-11-9-21(26(30)17-25)10-12-27(33)34)8-7-22-5-3-14-32(28(19)22)15-13-20-4-2-6-24(29)16-20/h2,4,6-9,11,16-17,31H,3,5,10,12-15,18H2,1H3,(H,33,34)
InChIKeyPFLPEEVICAZGEN-UHFFFAOYSA-N
MW481.01 g/mol
LogP6.41
Rot. Bonds9

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

3-[4-[[1-[2-(3-chlorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid (PubChem CID 59368681) has the molecular formula C28H30ClFN2O2 and a molecular weight of 481.01 g/mol. Its IUPAC name is 3-[4-[[1-[2-(3-chlorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[1-[2-(3-chlorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid
PubChem CID59368681
Molecular FormulaC28H30ClFN2O2
Molecular Weight481.01 g/mol
Exact Mass480.20
IUPAC Name3-[4-[[1-[2-(3-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(CCc1cccc(Cl)c1)CCC2
InChIInChI=1S/C28H30ClFN2O2/c1-19-23(18-31-25-11-9-21(26(30)17-25)10-12-27(33)34)8-7-22-5-3-14-32(28(19)22)15-13-20-4-2-6-24(29)16-20/h2,4,6-9,11,16-17,31H,3,5,10,12-15,18H2,1H3,(H,33,34)
InChIKeyPFLPEEVICAZGEN-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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Related Compounds

3-[2-fluoro-4-[[8-methyl-1-(2-morpholin-4-ylethyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
CID 59368669
3-[2-fluoro-4-[(8-methyl-1-propan-2-yl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoic acid
CID 59368574
3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoic acid
CID 59368969
3-[4-[[1-(4-chlorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanal
CID 89063059
3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid
CID 24808572
3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
CID 12002200
3-[2-fluoro-4-[[1-(2-methoxyacetyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanal
CID 89063034
ethyl 3-[2-fluoro-4-[(1-propyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoate
CID 59368832
ethyl 3-[2-fluoro-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoate
CID 59368605
ethyl 3-[2-fluoro-4-[methyl-[[1-(2-phenylethyl)-3,4-dihydro-2H-quinolin-8-yl]methyl]amino]phenyl]propanoate
CID 59369052
sodium 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate
CID 59368968
ethyl 3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate
CID 59368977

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-[2-(3-chlorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[1-[2-(3-chlorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid (CID 59368681) is 3-[4-[[1-[2-(3-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-(3-chlorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[1-[2-(3-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(CCc1cccc(Cl)c1)CCC2.
What is the InChIKey of 3-[4-[[1-[2-(3-chlorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid?
The InChIKey is PFLPEEVICAZGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN2O2/c1-19-23(18-31-25-11-9-21(26(30)17-25)10-12-27(33)34)8-7-22-5-3-14-32(28(19)22)15-13-20-4-2-6-24(29)16-20/h2,4,6-9,11,16-17,31H,3,5,10,12-15,18H2,1H3,(H,33,34).
What are the key properties of 3-[4-[[1-[2-(3-chlorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid?
3-[4-[[1-[2-(3-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-(3-chlorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 59368681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).