4-[6-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid

C20H23FN4O5 — CID 146242933

IUPAC4-[6-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
SMILESCCOC(=O)CCc1cn(-c2ccc(F)cc2)c(=O)c(N2CCN(C(=O)O)CC2)n1
InChIInChI=1S/C20H23FN4O5/c1-2-30-17(26)8-5-15-13-25(16-6-3-14(21)4-7-16)19(27)18(22-15)23-9-11-24(12-10-23)20(28)29/h3-4,6-7,13H,2,5,8-12H2,1H3,(H,28,29)
InChIKeyOVNAQSWDUDRYMN-UHFFFAOYSA-N
MW418.43 g/mol
LogP1.67
Rot. Bonds6

About 4-[6-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid

4-[6-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid (PubChem CID 146242933) has the molecular formula C20H23FN4O5 and a molecular weight of 418.43 g/mol. Its IUPAC name is 4-[6-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
PubChem CID146242933
Molecular FormulaC20H23FN4O5
Molecular Weight418.43 g/mol
Exact Mass418.17
IUPAC Name4-[6-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
SMILESCCOC(=O)CCc1cn(-c2ccc(F)cc2)c(=O)c(N2CCN(C(=O)O)CC2)n1
InChIInChI=1S/C20H23FN4O5/c1-2-30-17(26)8-5-15-13-25(16-6-3-14(21)4-7-16)19(27)18(22-15)23-9-11-24(12-10-23)20(28)29/h3-4,6-7,13H,2,5,8-12H2,1H3,(H,28,29)
InChIKeyOVNAQSWDUDRYMN-UHFFFAOYSA-N
XLogP1.67
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[6-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid (CID 146242933) is 4-[6-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[6-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[6-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid is CCOC(=O)CCc1cn(-c2ccc(F)cc2)c(=O)c(N2CCN(C(=O)O)CC2)n1.
What is the InChIKey of 4-[6-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid?
The InChIKey is OVNAQSWDUDRYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O5/c1-2-30-17(26)8-5-15-13-25(16-6-3-14(21)4-7-16)19(27)18(22-15)23-9-11-24(12-10-23)20(28)29/h3-4,6-7,13H,2,5,8-12H2,1H3,(H,28,29).
What are the key properties of 4-[6-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid?
4-[6-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid has a molecular weight of 418.43 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 146242933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).