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

C21H22FN3O4 — CID 144840477

IUPACmethyl 4-[3-amino-6-(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nc(C3=C(C)CC4(CC3)OCCO4)cnc2N)cc1F
InChIInChI=1S/C21H22FN3O4/c1-12-10-21(28-7-8-29-21)6-5-14(12)17-11-24-19(23)18(25-17)13-3-4-15(16(22)9-13)20(26)27-2/h3-4,9,11H,5-8,10H2,1-2H3,(H2,23,24)
InChIKeyDWBBYNUTBISWLG-UHFFFAOYSA-N
MW399.42 g/mol
LogP3.35
Rot. Bonds3

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

methyl 4-[3-amino-6-(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate (PubChem CID 144840477) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is methyl 4-[3-amino-6-(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[3-amino-6-(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate
PubChem CID144840477
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Namemethyl 4-[3-amino-6-(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nc(C3=C(C)CC4(CC3)OCCO4)cnc2N)cc1F
InChIInChI=1S/C21H22FN3O4/c1-12-10-21(28-7-8-29-21)6-5-14(12)17-11-24-19(23)18(25-17)13-3-4-15(16(22)9-13)20(26)27-2/h3-4,9,11H,5-8,10H2,1-2H3,(H2,23,24)
InChIKeyDWBBYNUTBISWLG-UHFFFAOYSA-N
XLogP3.35
TPSA96.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-amino-6-(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[3-amino-6-(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate (CID 144840477) is methyl 4-[3-amino-6-(7-methyl-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-(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[3-amino-6-(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate is COC(=O)c1ccc(-c2nc(C3=C(C)CC4(CC3)OCCO4)cnc2N)cc1F.
What is the InChIKey of methyl 4-[3-amino-6-(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate?
The InChIKey is DWBBYNUTBISWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4/c1-12-10-21(28-7-8-29-21)6-5-14(12)17-11-24-19(23)18(25-17)13-3-4-15(16(22)9-13)20(26)27-2/h3-4,9,11H,5-8,10H2,1-2H3,(H2,23,24).
What are the key properties of methyl 4-[3-amino-6-(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate?
methyl 4-[3-amino-6-(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate has a molecular weight of 399.42 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-amino-6-(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrazin-2-yl]-2-fluorobenzoate is sourced from PubChem (CID 144840477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).