methyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate

C40H42F2N6O8 — CID 118049845

IUPACmethyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nc(C3=CCC4(CC3)OCCO4)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(C3CCC4(CC3)OCCO4)cnc2N)cc1F
InChIInChI=1S/C20H22FN3O4.C20H20FN3O4/c2*1-26-19(25)14-3-2-13(10-15(14)21)17-18(22)23-11-16(24-17)12-4-6-20(7-5-12)27-8-9-28-20/h2-3,10-12H,4-9H2,1H3,(H2,22,23);2-4,10-11H,5-9H2,1H3,(H2,22,23)
InChIKeyIDZUZRPUEBUFPH-UHFFFAOYSA-N
MW772.81 g/mol
LogP6.01
Rot. Bonds6

About methyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate

methyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate (PubChem CID 118049845) has the molecular formula C40H42F2N6O8 and a molecular weight of 772.81 g/mol. Its IUPAC name is methyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate
PubChem CID118049845
Molecular FormulaC40H42F2N6O8
Molecular Weight772.81 g/mol
Exact Mass772.30
IUPAC Namemethyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nc(C3=CCC4(CC3)OCCO4)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(C3CCC4(CC3)OCCO4)cnc2N)cc1F
InChIInChI=1S/C20H22FN3O4.C20H20FN3O4/c2*1-26-19(25)14-3-2-13(10-15(14)21)17-18(22)23-11-16(24-17)12-4-6-20(7-5-12)27-8-9-28-20/h2-3,10-12H,4-9H2,1H3,(H2,22,23);2-4,10-11H,5-9H2,1H3,(H2,22,23)
InChIKeyIDZUZRPUEBUFPH-UHFFFAOYSA-N
XLogP6.01
TPSA193.12 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.81
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze methyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate (CID 118049845) is methyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate is COC(=O)c1ccc(-c2nc(C3=CCC4(CC3)OCCO4)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(C3CCC4(CC3)OCCO4)cnc2N)cc1F.
What is the InChIKey of methyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate?
The InChIKey is IDZUZRPUEBUFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4.C20H20FN3O4/c2*1-26-19(25)14-3-2-13(10-15(14)21)17-18(22)23-11-16(24-17)12-4-6-20(7-5-12)27-8-9-28-20/h2-3,10-12H,4-9H2,1H3,(H2,22,23);2-4,10-11H,5-9H2,1H3,(H2,22,23).
What are the key properties of methyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate?
methyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate has a molecular weight of 772.81 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate is sourced from PubChem (CID 118049845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).