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

C27H29FN2O2 — CID 59368809

IUPAC3-[4-[(8-ethyl-1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanoic acid
SMILESCCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(c1ccccc1)CCC2
InChIInChI=1S/C27H29FN2O2/c1-2-24-21(18-29-22-14-12-19(25(28)17-22)13-15-26(31)32)11-10-20-7-6-16-30(27(20)24)23-8-4-3-5-9-23/h3-5,8-12,14,17,29H,2,6-7,13,15-16,18H2,1H3,(H,31,32)
InChIKeyXNRKRTIFNYAWBU-UHFFFAOYSA-N
MW432.54 g/mol
LogP6.10
Rot. Bonds8

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

3-[4-[(8-ethyl-1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanoic acid (PubChem CID 59368809) has the molecular formula C27H29FN2O2 and a molecular weight of 432.54 g/mol. Its IUPAC name is 3-[4-[(8-ethyl-1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(8-ethyl-1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanoic acid
PubChem CID59368809
Molecular FormulaC27H29FN2O2
Molecular Weight432.54 g/mol
Exact Mass432.22
IUPAC Name3-[4-[(8-ethyl-1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanoic acid
SMILESCCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(c1ccccc1)CCC2
InChIInChI=1S/C27H29FN2O2/c1-2-24-21(18-29-22-14-12-19(25(28)17-22)13-15-26(31)32)11-10-20-7-6-16-30(27(20)24)23-8-4-3-5-9-23/h3-5,8-12,14,17,29H,2,6-7,13,15-16,18H2,1H3,(H,31,32)
InChIKeyXNRKRTIFNYAWBU-UHFFFAOYSA-N
XLogP6.10
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.54
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(8-ethyl-1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[(8-ethyl-1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanoic acid (CID 59368809) is 3-[4-[(8-ethyl-1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(8-ethyl-1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[(8-ethyl-1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanoic acid is CCc1c(CNc2ccc(CCC(=O)O)c(F)c2)ccc2c1N(c1ccccc1)CCC2.
What is the InChIKey of 3-[4-[(8-ethyl-1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanoic acid?
The InChIKey is XNRKRTIFNYAWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O2/c1-2-24-21(18-29-22-14-12-19(25(28)17-22)13-15-26(31)32)11-10-20-7-6-16-30(27(20)24)23-8-4-3-5-9-23/h3-5,8-12,14,17,29H,2,6-7,13,15-16,18H2,1H3,(H,31,32).
What are the key properties of 3-[4-[(8-ethyl-1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanoic acid?
3-[4-[(8-ethyl-1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanoic acid has a molecular weight of 432.54 g/mol, XLogP of 6.10, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(8-ethyl-1-phenyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 59368809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).