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

C22H27FN4O4 — CID 146251842

IUPACtert-butyl 4-[4-(4-fluorophenyl)-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(CCC=O)cn(-c3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C22H27FN4O4/c1-22(2,3)31-21(30)26-12-10-25(11-13-26)19-20(29)27(15-17(24-19)5-4-14-28)18-8-6-16(23)7-9-18/h6-9,14-15H,4-5,10-13H2,1-3H3
InChIKeyDVTQZPKTTXAGFS-UHFFFAOYSA-N
MW430.48 g/mol
LogP2.56
Rot. Bonds5

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

tert-butyl 4-[4-(4-fluorophenyl)-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 146251842) has the molecular formula C22H27FN4O4 and a molecular weight of 430.48 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-fluorophenyl)-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-fluorophenyl)-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylate
PubChem CID146251842
Molecular FormulaC22H27FN4O4
Molecular Weight430.48 g/mol
Exact Mass430.20
IUPAC Nametert-butyl 4-[4-(4-fluorophenyl)-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(CCC=O)cn(-c3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C22H27FN4O4/c1-22(2,3)31-21(30)26-12-10-25(11-13-26)19-20(29)27(15-17(24-19)5-4-14-28)18-8-6-16(23)7-9-18/h6-9,14-15H,4-5,10-13H2,1-3H3
InChIKeyDVTQZPKTTXAGFS-UHFFFAOYSA-N
XLogP2.56
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-fluorophenyl)-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4-fluorophenyl)-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylate (CID 146251842) is tert-butyl 4-[4-(4-fluorophenyl)-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4-fluorophenyl)-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4-fluorophenyl)-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(CCC=O)cn(-c3ccc(F)cc3)c2=O)CC1.
What is the InChIKey of tert-butyl 4-[4-(4-fluorophenyl)-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is DVTQZPKTTXAGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O4/c1-22(2,3)31-21(30)26-12-10-25(11-13-26)19-20(29)27(15-17(24-19)5-4-14-28)18-8-6-16(23)7-9-18/h6-9,14-15H,4-5,10-13H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(4-fluorophenyl)-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-(4-fluorophenyl)-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 430.48 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4-fluorophenyl)-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146251842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).