[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2,6-dimethylquinoline-3-carboxylate

C23H23FN2O3 — CID 55467180

IUPAC[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2,6-dimethylquinoline-3-carboxylate
SMILESCc1ccc2nc(C)c(C(=O)OC(C)C(=O)NCCc3ccc(F)cc3)cc2c1
InChIInChI=1S/C23H23FN2O3/c1-14-4-9-21-18(12-14)13-20(15(2)26-21)23(28)29-16(3)22(27)25-11-10-17-5-7-19(24)8-6-17/h4-9,12-13,16H,10-11H2,1-3H3,(H,25,27)
InChIKeyFDEJQEFVJDGZNR-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.89
Rot. Bonds6

About [1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2,6-dimethylquinoline-3-carboxylate

[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2,6-dimethylquinoline-3-carboxylate (PubChem CID 55467180) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is [1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2,6-dimethylquinoline-3-carboxylate.

Molecular Properties

Compound Name[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2,6-dimethylquinoline-3-carboxylate
PubChem CID55467180
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Name[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2,6-dimethylquinoline-3-carboxylate
SMILESCc1ccc2nc(C)c(C(=O)OC(C)C(=O)NCCc3ccc(F)cc3)cc2c1
InChIInChI=1S/C23H23FN2O3/c1-14-4-9-21-18(12-14)13-20(15(2)26-21)23(28)29-16(3)22(27)25-11-10-17-5-7-19(24)8-6-17/h4-9,12-13,16H,10-11H2,1-3H3,(H,25,27)
InChIKeyFDEJQEFVJDGZNR-UHFFFAOYSA-N
XLogP3.89
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 7648461
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 7812845
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765367
[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 55319814
[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55423672
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 8528450
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927197
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797320
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824527
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 7956505
[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 55338575
[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 55310114

Frequently Asked Questions

What is the IUPAC name of [1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2,6-dimethylquinoline-3-carboxylate?
The IUPAC name of [1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2,6-dimethylquinoline-3-carboxylate (CID 55467180) is [1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2,6-dimethylquinoline-3-carboxylate.
What is the SMILES notation for [1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2,6-dimethylquinoline-3-carboxylate?
The canonical SMILES for [1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2,6-dimethylquinoline-3-carboxylate is Cc1ccc2nc(C)c(C(=O)OC(C)C(=O)NCCc3ccc(F)cc3)cc2c1.
What is the InChIKey of [1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2,6-dimethylquinoline-3-carboxylate?
The InChIKey is FDEJQEFVJDGZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3/c1-14-4-9-21-18(12-14)13-20(15(2)26-21)23(28)29-16(3)22(27)25-11-10-17-5-7-19(24)8-6-17/h4-9,12-13,16H,10-11H2,1-3H3,(H,25,27).
What are the key properties of [1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2,6-dimethylquinoline-3-carboxylate?
[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2,6-dimethylquinoline-3-carboxylate has a molecular weight of 394.45 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2,6-dimethylquinoline-3-carboxylate is sourced from PubChem (CID 55467180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).