6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid

C17H19FN2O4 — CID 118435884

IUPAC6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid
SMILESCC1C(=O)N2C(CC(C)(C(=O)O)C2c2ccc(F)cc2)C(=O)N1C
InChIInChI=1S/C17H19FN2O4/c1-9-14(21)20-12(15(22)19(9)3)8-17(2,16(23)24)13(20)10-4-6-11(18)7-5-10/h4-7,9,12-13H,8H2,1-3H3,(H,23,24)
InChIKeyDCPKHYKNGLWMRU-UHFFFAOYSA-N
MW334.35 g/mol
LogP1.42
Rot. Bonds2

About 6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid

6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid (PubChem CID 118435884) has the molecular formula C17H19FN2O4 and a molecular weight of 334.35 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid
PubChem CID118435884
Molecular FormulaC17H19FN2O4
Molecular Weight334.35 g/mol
Exact Mass334.13
IUPAC Name6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid
SMILESCC1C(=O)N2C(CC(C)(C(=O)O)C2c2ccc(F)cc2)C(=O)N1C
InChIInChI=1S/C17H19FN2O4/c1-9-14(21)20-12(15(22)19(9)3)8-17(2,16(23)24)13(20)10-4-6-11(18)7-5-10/h4-7,9,12-13H,8H2,1-3H3,(H,23,24)
InChIKeyDCPKHYKNGLWMRU-UHFFFAOYSA-N
XLogP1.42
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid?
The IUPAC name of 6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid (CID 118435884) is 6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid.
What is the SMILES notation for 6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid?
The canonical SMILES for 6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid is CC1C(=O)N2C(CC(C)(C(=O)O)C2c2ccc(F)cc2)C(=O)N1C.
What is the InChIKey of 6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid?
The InChIKey is DCPKHYKNGLWMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O4/c1-9-14(21)20-12(15(22)19(9)3)8-17(2,16(23)24)13(20)10-4-6-11(18)7-5-10/h4-7,9,12-13H,8H2,1-3H3,(H,23,24).
What are the key properties of 6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid?
6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid has a molecular weight of 334.35 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid is sourced from PubChem (CID 118435884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).