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

C27H29FN2O2 — CID 24989600

IUPAC3-[2-fluoro-4-[[8-methyl-1-(3-methylphenyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
SMILESCc1cccc(N2CCCc3ccc(CNc4ccc(CCC(=O)O)c(F)c4)c(C)c32)c1
InChIInChI=1S/C27H29FN2O2/c1-18-5-3-7-24(15-18)30-14-4-6-21-8-9-22(19(2)27(21)30)17-29-23-12-10-20(25(28)16-23)11-13-26(31)32/h3,5,7-10,12,15-16,29H,4,6,11,13-14,17H2,1-2H3,(H,31,32)
InChIKeyNCUFYDJGWLWTDC-UHFFFAOYSA-N
MW432.54 g/mol
LogP6.16
Rot. Bonds7

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

3-[2-fluoro-4-[[8-methyl-1-(3-methylphenyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid (PubChem CID 24989600) has the molecular formula C27H29FN2O2 and a molecular weight of 432.54 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[8-methyl-1-(3-methylphenyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[[8-methyl-1-(3-methylphenyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
PubChem CID24989600
Molecular FormulaC27H29FN2O2
Molecular Weight432.54 g/mol
Exact Mass432.22
IUPAC Name3-[2-fluoro-4-[[8-methyl-1-(3-methylphenyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
SMILESCc1cccc(N2CCCc3ccc(CNc4ccc(CCC(=O)O)c(F)c4)c(C)c32)c1
InChIInChI=1S/C27H29FN2O2/c1-18-5-3-7-24(15-18)30-14-4-6-21-8-9-22(19(2)27(21)30)17-29-23-12-10-20(25(28)16-23)11-13-26(31)32/h3,5,7-10,12,15-16,29H,4,6,11,13-14,17H2,1-2H3,(H,31,32)
InChIKeyNCUFYDJGWLWTDC-UHFFFAOYSA-N
XLogP6.16
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.54
LogP ≤ 56.16
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-(3-methylphenyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[[8-methyl-1-(3-methylphenyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid (CID 24989600) is 3-[2-fluoro-4-[[8-methyl-1-(3-methylphenyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[[8-methyl-1-(3-methylphenyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[[8-methyl-1-(3-methylphenyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid is Cc1cccc(N2CCCc3ccc(CNc4ccc(CCC(=O)O)c(F)c4)c(C)c32)c1.
What is the InChIKey of 3-[2-fluoro-4-[[8-methyl-1-(3-methylphenyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
The InChIKey is NCUFYDJGWLWTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O2/c1-18-5-3-7-24(15-18)30-14-4-6-21-8-9-22(19(2)27(21)30)17-29-23-12-10-20(25(28)16-23)11-13-26(31)32/h3,5,7-10,12,15-16,29H,4,6,11,13-14,17H2,1-2H3,(H,31,32).
What are the key properties of 3-[2-fluoro-4-[[8-methyl-1-(3-methylphenyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid?
3-[2-fluoro-4-[[8-methyl-1-(3-methylphenyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid has a molecular weight of 432.54 g/mol, XLogP of 6.16, 7 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-(3-methylphenyl)-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid is sourced from PubChem (CID 24989600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).