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

C24H31FN2O2 — CID 59368541

IUPAC3-[2-fluoro-4-[[8-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CC(C)C)CCC2
InChIInChI=1S/C24H31FN2O2/c1-16(2)15-27-12-4-5-19-6-7-20(17(3)24(19)27)14-26-21-10-8-18(22(25)13-21)9-11-23(28)29/h6-8,10,13,16,26H,4-5,9,11-12,14-15H2,1-3H3,(H,28,29)
InChIKeyMMPADAMSFNMEAN-UHFFFAOYSA-N
MW398.52 g/mol
LogP5.17
Rot. Bonds8

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

3-[2-fluoro-4-[[8-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid (PubChem CID 59368541) has the molecular formula C24H31FN2O2 and a molecular weight of 398.52 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[8-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[[8-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
PubChem CID59368541
Molecular FormulaC24H31FN2O2
Molecular Weight398.52 g/mol
Exact Mass398.24
IUPAC Name3-[2-fluoro-4-[[8-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
SMILESCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CC(C)C)CCC2
InChIInChI=1S/C24H31FN2O2/c1-16(2)15-27-12-4-5-19-6-7-20(17(3)24(19)27)14-26-21-10-8-18(22(25)13-21)9-11-23(28)29/h6-8,10,13,16,26H,4-5,9,11-12,14-15H2,1-3H3,(H,28,29)
InChIKeyMMPADAMSFNMEAN-UHFFFAOYSA-N
XLogP5.17
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.52
LogP ≤ 55.17
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-methylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[[8-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid (CID 59368541) is 3-[2-fluoro-4-[[8-methyl-1-(2-methylpropyl)-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-methylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[[8-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid is Cc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(CC(C)C)CCC2.
What is the InChIKey of 3-[2-fluoro-4-[[8-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The InChIKey is MMPADAMSFNMEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O2/c1-16(2)15-27-12-4-5-19-6-7-20(17(3)24(19)27)14-26-21-10-8-18(22(25)13-21)9-11-23(28)29/h6-8,10,13,16,26H,4-5,9,11-12,14-15H2,1-3H3,(H,28,29).
What are the key properties of 3-[2-fluoro-4-[[8-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
3-[2-fluoro-4-[[8-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid has a molecular weight of 398.52 g/mol, XLogP of 5.17, 8 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-methylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid is sourced from PubChem (CID 59368541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).