methyl 3-(4-acetylpiperazin-1-yl)-2-(4-fluorophenyl)quinoline-6-carboxylate

C23H22FN3O3 — CID 141344541

IUPACmethyl 3-(4-acetylpiperazin-1-yl)-2-(4-fluorophenyl)quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCN(C(C)=O)CC3)cc2c1
InChIInChI=1S/C23H22FN3O3/c1-15(28)26-9-11-27(12-10-26)21-14-18-13-17(23(29)30-2)5-8-20(18)25-22(21)16-3-6-19(24)7-4-16/h3-8,13-14H,9-12H2,1-2H3
InChIKeyFYAGNUHJFJXIBV-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.50
Rot. Bonds3

About methyl 3-(4-acetylpiperazin-1-yl)-2-(4-fluorophenyl)quinoline-6-carboxylate

methyl 3-(4-acetylpiperazin-1-yl)-2-(4-fluorophenyl)quinoline-6-carboxylate (PubChem CID 141344541) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is methyl 3-(4-acetylpiperazin-1-yl)-2-(4-fluorophenyl)quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-acetylpiperazin-1-yl)-2-(4-fluorophenyl)quinoline-6-carboxylate
PubChem CID141344541
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Namemethyl 3-(4-acetylpiperazin-1-yl)-2-(4-fluorophenyl)quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCN(C(C)=O)CC3)cc2c1
InChIInChI=1S/C23H22FN3O3/c1-15(28)26-9-11-27(12-10-26)21-14-18-13-17(23(29)30-2)5-8-20(18)25-22(21)16-3-6-19(24)7-4-16/h3-8,13-14H,9-12H2,1-2H3
InChIKeyFYAGNUHJFJXIBV-UHFFFAOYSA-N
XLogP3.50
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(4-fluorophenyl)-3-pyrrolidin-1-ylquinoxaline-6-carboxylate
CID 70664630
methyl 3-[[(2S)-butan-2-yl]amino]-2-(4-fluorophenyl)quinoline-6-carboxylate
CID 141344700
methyl 3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate
CID 67041720
methyl 3-(4-acetylpiperazin-1-yl)-4-aminobenzoate
CID 82785791
methyl 3-[cyclopentyl(methyl)amino]-2-(4-fluorophenyl)quinoline-6-carboxylate
CID 141344743
methyl 2-(4-fluorophenyl)-3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate
CID 77451457
methyl 3-[(4-acetamidocyclohexyl)methylamino]-2-(4-fluorophenyl)quinoline-6-carboxylate
CID 141344676
methyl 2-(4-fluorophenyl)-3-[(2-methyloxan-4-yl)amino]quinoline-6-carboxylate
CID 141344878
2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoline-6-carboxylic acid
CID 141344444
methyl 2-(4-fluorophenyl)-3-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]quinoxaline-6-carboxylate
CID 70665039
methyl 2,3-diphenylquinoline-6-carboxylate
CID 154585293
methyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
CID 91684402

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-acetylpiperazin-1-yl)-2-(4-fluorophenyl)quinoline-6-carboxylate?
The IUPAC name of methyl 3-(4-acetylpiperazin-1-yl)-2-(4-fluorophenyl)quinoline-6-carboxylate (CID 141344541) is methyl 3-(4-acetylpiperazin-1-yl)-2-(4-fluorophenyl)quinoline-6-carboxylate.
What is the SMILES notation for methyl 3-(4-acetylpiperazin-1-yl)-2-(4-fluorophenyl)quinoline-6-carboxylate?
The canonical SMILES for methyl 3-(4-acetylpiperazin-1-yl)-2-(4-fluorophenyl)quinoline-6-carboxylate is COC(=O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCN(C(C)=O)CC3)cc2c1.
What is the InChIKey of methyl 3-(4-acetylpiperazin-1-yl)-2-(4-fluorophenyl)quinoline-6-carboxylate?
The InChIKey is FYAGNUHJFJXIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-15(28)26-9-11-27(12-10-26)21-14-18-13-17(23(29)30-2)5-8-20(18)25-22(21)16-3-6-19(24)7-4-16/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of methyl 3-(4-acetylpiperazin-1-yl)-2-(4-fluorophenyl)quinoline-6-carboxylate?
methyl 3-(4-acetylpiperazin-1-yl)-2-(4-fluorophenyl)quinoline-6-carboxylate has a molecular weight of 407.45 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-acetylpiperazin-1-yl)-2-(4-fluorophenyl)quinoline-6-carboxylate is sourced from PubChem (CID 141344541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).