methyl 6-(4-fluorophenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate

C22H23FN2O4 — CID 5306278

IUPACmethyl 6-(4-fluorophenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate
SMILESCOC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)C1c1ccc(F)cc1
InChIInChI=1S/C22H23FN2O4/c1-22(2)10-14-17(15(26)11-22)16(12-4-6-13(23)7-5-12)18(21(28)29-3)19-20(27)24-8-9-25(14)19/h4-7,16H,8-11H2,1-3H3,(H,24,27)
InChIKeyWRFQAHYSRRZJSA-UHFFFAOYSA-N
MW398.43 g/mol
LogP2.42
Rot. Bonds2

About methyl 6-(4-fluorophenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate

methyl 6-(4-fluorophenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate (PubChem CID 5306278) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is methyl 6-(4-fluorophenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-fluorophenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate
PubChem CID5306278
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Namemethyl 6-(4-fluorophenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate
SMILESCOC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)C1c1ccc(F)cc1
InChIInChI=1S/C22H23FN2O4/c1-22(2)10-14-17(15(26)11-22)16(12-4-6-13(23)7-5-12)18(21(28)29-3)19-20(27)24-8-9-25(14)19/h4-7,16H,8-11H2,1-3H3,(H,24,27)
InChIKeyWRFQAHYSRRZJSA-UHFFFAOYSA-N
XLogP2.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 6-(4-fluorophenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate with MolForge

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Related Compounds

[1-[(2-Methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl 2,7,7-trimethyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 145988452
Ethyl 2-(ethylaminomethyl)-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 118731780
Ethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-(propylaminomethyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 118731781
[1-[(2-Methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl 2,7,7-trimethyl-5-oxo-4-(3-propan-2-ylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 145979138
Methyl 4-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 4415811
Methyl 4-(2,6-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CID 2928647
tert-butyl 4-(2-fluorophenyl)-2-methyl-5-oxo-4,6-dihydro-1H-1,6-naphthyridine-3-carboxylate
CID 13706841
7-Ethyl 9-methyl 6-(chloromethyl)-8-(4-fluorophenyl)-3-methyl-1-oxo-1,3,4,8-tetrahydro-2h-pyrido[1,2-a]pyrazine-7,9-dicarboxylate
CID 129838994
Ethyl 6-(4-fluorophenyl)-4,7-dioxo-2,3,4,6,7,8,9,10-octahydro-1h-pyrazino[1,2-a]quinoline-5-carboxylate
CID 129839111
Methyl 5-(4-fluorophenyl)-7-methyl-2,4-dioxo-1,3-dipropyl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 134914414
Methyl 1,3-dibutyl-5-(4-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 134914419
(+/-)-Methyl 4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 139059737

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-fluorophenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate?
The IUPAC name of methyl 6-(4-fluorophenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate (CID 5306278) is methyl 6-(4-fluorophenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate.
What is the SMILES notation for methyl 6-(4-fluorophenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate?
The canonical SMILES for methyl 6-(4-fluorophenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate is COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)C1c1ccc(F)cc1.
What is the InChIKey of methyl 6-(4-fluorophenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate?
The InChIKey is WRFQAHYSRRZJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-22(2)10-14-17(15(26)11-22)16(12-4-6-13(23)7-5-12)18(21(28)29-3)19-20(27)24-8-9-25(14)19/h4-7,16H,8-11H2,1-3H3,(H,24,27).
What are the key properties of methyl 6-(4-fluorophenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate?
methyl 6-(4-fluorophenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate has a molecular weight of 398.43 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-fluorophenyl)-9,9-dimethyl-4,7-dioxo-1,2,3,6,8,10-hexahydropyrazino[1,2-a]quinoline-5-carboxylate is sourced from PubChem (CID 5306278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).