tert-butyl 2-fluoro-4-[3-methyl-6-(4-oxocyclohexyl)pyrazin-2-yl]benzoate

C22H25FN2O3 — CID 118056024

IUPACtert-butyl 2-fluoro-4-[3-methyl-6-(4-oxocyclohexyl)pyrazin-2-yl]benzoate
SMILESCc1ncc(C2CCC(=O)CC2)nc1-c1ccc(C(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C22H25FN2O3/c1-13-20(25-19(12-24-13)14-5-8-16(26)9-6-14)15-7-10-17(18(23)11-15)21(27)28-22(2,3)4/h7,10-12,14H,5-6,8-9H2,1-4H3
InChIKeyQOSRZAHUZXRHJY-UHFFFAOYSA-N
MW384.45 g/mol
LogP4.77
Rot. Bonds3

About tert-butyl 2-fluoro-4-[3-methyl-6-(4-oxocyclohexyl)pyrazin-2-yl]benzoate

tert-butyl 2-fluoro-4-[3-methyl-6-(4-oxocyclohexyl)pyrazin-2-yl]benzoate (PubChem CID 118056024) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is tert-butyl 2-fluoro-4-[3-methyl-6-(4-oxocyclohexyl)pyrazin-2-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-fluoro-4-[3-methyl-6-(4-oxocyclohexyl)pyrazin-2-yl]benzoate
PubChem CID118056024
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Nametert-butyl 2-fluoro-4-[3-methyl-6-(4-oxocyclohexyl)pyrazin-2-yl]benzoate
SMILESCc1ncc(C2CCC(=O)CC2)nc1-c1ccc(C(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C22H25FN2O3/c1-13-20(25-19(12-24-13)14-5-8-16(26)9-6-14)15-7-10-17(18(23)11-15)21(27)28-22(2,3)4/h7,10-12,14H,5-6,8-9H2,1-4H3
InChIKeyQOSRZAHUZXRHJY-UHFFFAOYSA-N
XLogP4.77
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-fluoro-4-[3-methyl-6-(4-oxocyclohexyl)pyrazin-2-yl]benzoate?
The IUPAC name of tert-butyl 2-fluoro-4-[3-methyl-6-(4-oxocyclohexyl)pyrazin-2-yl]benzoate (CID 118056024) is tert-butyl 2-fluoro-4-[3-methyl-6-(4-oxocyclohexyl)pyrazin-2-yl]benzoate.
What is the SMILES notation for tert-butyl 2-fluoro-4-[3-methyl-6-(4-oxocyclohexyl)pyrazin-2-yl]benzoate?
The canonical SMILES for tert-butyl 2-fluoro-4-[3-methyl-6-(4-oxocyclohexyl)pyrazin-2-yl]benzoate is Cc1ncc(C2CCC(=O)CC2)nc1-c1ccc(C(=O)OC(C)(C)C)c(F)c1.
What is the InChIKey of tert-butyl 2-fluoro-4-[3-methyl-6-(4-oxocyclohexyl)pyrazin-2-yl]benzoate?
The InChIKey is QOSRZAHUZXRHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-13-20(25-19(12-24-13)14-5-8-16(26)9-6-14)15-7-10-17(18(23)11-15)21(27)28-22(2,3)4/h7,10-12,14H,5-6,8-9H2,1-4H3.
What are the key properties of tert-butyl 2-fluoro-4-[3-methyl-6-(4-oxocyclohexyl)pyrazin-2-yl]benzoate?
tert-butyl 2-fluoro-4-[3-methyl-6-(4-oxocyclohexyl)pyrazin-2-yl]benzoate has a molecular weight of 384.45 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-fluoro-4-[3-methyl-6-(4-oxocyclohexyl)pyrazin-2-yl]benzoate is sourced from PubChem (CID 118056024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).