tert-butyl 4-[6-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate

C24H31FN4O5 — CID 146252139

IUPACtert-butyl 4-[6-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)CCc1cn(-c2ccc(F)cc2)c(=O)c(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C24H31FN4O5/c1-5-33-20(30)11-8-18-16-29(19-9-6-17(25)7-10-19)22(31)21(26-18)27-12-14-28(15-13-27)23(32)34-24(2,3)4/h6-7,9-10,16H,5,8,11-15H2,1-4H3
InChIKeyHFUJLVHUBYTAAG-UHFFFAOYSA-N
MW474.53 g/mol
LogP2.92
Rot. Bonds6

About tert-butyl 4-[6-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[6-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 146252139) has the molecular formula C24H31FN4O5 and a molecular weight of 474.53 g/mol. Its IUPAC name is tert-butyl 4-[6-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate
PubChem CID146252139
Molecular FormulaC24H31FN4O5
Molecular Weight474.53 g/mol
Exact Mass474.23
IUPAC Nametert-butyl 4-[6-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)CCc1cn(-c2ccc(F)cc2)c(=O)c(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C24H31FN4O5/c1-5-33-20(30)11-8-18-16-29(19-9-6-17(25)7-10-19)22(31)21(26-18)27-12-14-28(15-13-27)23(32)34-24(2,3)4/h6-7,9-10,16H,5,8,11-15H2,1-4H3
InChIKeyHFUJLVHUBYTAAG-UHFFFAOYSA-N
XLogP2.92
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Tert-butyl 4-(7-fluoro-3-oxo-4-phenylquinoxalin-2-yl)piperazine-1-carboxylate
CID 58599416
Tert-butyl 4-[4-(2-fluorophenyl)-3-oxoquinoxalin-2-yl]piperazine-1-carboxylate
CID 58599417
Tert-butyl 4-[4-(2,6-difluorophenyl)-7-fluoro-3-oxoquinoxalin-2-yl]piperazine-1-carboxylate
CID 58599423
4-[6-(3-Ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
CID 146242933
3-[4-(4-Fluorophenyl)-5-oxo-6-piperidin-1-ylpyrazin-2-yl]propanoic acid
CID 146242961
Ethyl 3-[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate
CID 146242982
3-[4-(4-Fluorophenyl)-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal
CID 146243015
Ethyl 3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate
CID 146243021
3-[4-(4-Fluorophenyl)-5-oxo-6-piperidin-1-ylpyrazin-2-yl]propanal
CID 146243040
4-[4-(4-Fluorophenyl)-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylic acid
CID 146243047
Ethyl 3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanoate
CID 146243061
4-[6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
CID 146243065

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate (CID 146252139) is tert-butyl 4-[6-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate is CCOC(=O)CCc1cn(-c2ccc(F)cc2)c(=O)c(N2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[6-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is HFUJLVHUBYTAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O5/c1-5-33-20(30)11-8-18-16-29(19-9-6-17(25)7-10-19)22(31)21(26-18)27-12-14-28(15-13-27)23(32)34-24(2,3)4/h6-7,9-10,16H,5,8,11-15H2,1-4H3.
What are the key properties of tert-butyl 4-[6-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 474.53 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(3-ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146252139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).