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

C26H25F3N2O2 — CID 24989987

IUPAC3-[4-[[1-(3,4-difluorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(c1ccc(F)c(F)c1)CCC2
InChIInChI=1S/C26H25F3N2O2/c1-16-19(15-30-20-8-6-17(23(28)13-20)7-11-25(32)33)5-4-18-3-2-12-31(26(16)18)21-9-10-22(27)24(29)14-21/h4-6,8-10,13-14,30H,2-3,7,11-12,15H2,1H3,(H,32,33)
InChIKeyVJNXMTAFKCCOTO-UHFFFAOYSA-N
MW454.49 g/mol
LogP6.13
Rot. Bonds7

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

3-[4-[[1-(3,4-difluorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid (PubChem CID 24989987) has the molecular formula C26H25F3N2O2 and a molecular weight of 454.49 g/mol. Its IUPAC name is 3-[4-[[1-(3,4-difluorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[1-(3,4-difluorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid
PubChem CID24989987
Molecular FormulaC26H25F3N2O2
Molecular Weight454.49 g/mol
Exact Mass454.19
IUPAC Name3-[4-[[1-(3,4-difluorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(c1ccc(F)c(F)c1)CCC2
InChIInChI=1S/C26H25F3N2O2/c1-16-19(15-30-20-8-6-17(23(28)13-20)7-11-25(32)33)5-4-18-3-2-12-31(26(16)18)21-9-10-22(27)24(29)14-21/h4-6,8-10,13-14,30H,2-3,7,11-12,15H2,1H3,(H,32,33)
InChIKeyVJNXMTAFKCCOTO-UHFFFAOYSA-N
XLogP6.13
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(3,4-difluorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[1-(3,4-difluorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid (CID 24989987) is 3-[4-[[1-(3,4-difluorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[1-(3,4-difluorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[1-(3,4-difluorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid is Cc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(c1ccc(F)c(F)c1)CCC2.
What is the InChIKey of 3-[4-[[1-(3,4-difluorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid?
The InChIKey is VJNXMTAFKCCOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O2/c1-16-19(15-30-20-8-6-17(23(28)13-20)7-11-25(32)33)5-4-18-3-2-12-31(26(16)18)21-9-10-22(27)24(29)14-21/h4-6,8-10,13-14,30H,2-3,7,11-12,15H2,1H3,(H,32,33).
What are the key properties of 3-[4-[[1-(3,4-difluorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid?
3-[4-[[1-(3,4-difluorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid has a molecular weight of 454.49 g/mol, XLogP of 6.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-(3,4-difluorophenyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 24989987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).