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-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate

C76H80F4N12O14 — CID 158083387

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;methyl 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nc(C3=CCC4(CC3)OCCO4)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(C3CCC(=O)CC3)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(C3CCC4(CC3)OCCO4)cnc2N)cc1F
InChIInChI=1S/C20H22FN3O4.C20H20FN3O4.C18H20FN3O3.C18H18FN3O3/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;2*1-25-18(24)13-7-4-11(8-14(13)19)16-17(20)21-9-15(22-16)10-2-5-12(23)6-3-10/h2-3,10-12H,4-9H2,1H3,(H2,22,23);2-4,10-11H,5-9H2,1H3,(H2,22,23);4,7-10,12,23H,2-3,5-6H2,1H3,(H2,20,21);4,7-10H,2-3,5-6H2,1H3,(H2,20,21)
InChIKeyFNFJTIHYMISNDV-UHFFFAOYSA-N
MW1461.54 g/mol
LogP11.56
Rot. Bonds12

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-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)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;methyl 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate (PubChem CID 158083387) has the molecular formula C76H80F4N12O14 and a molecular weight of 1461.54 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;methyl 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)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;methyl 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate
PubChem CID158083387
Molecular FormulaC76H80F4N12O14
Molecular Weight1461.54 g/mol
Exact Mass1460.59
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;methyl 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nc(C3=CCC4(CC3)OCCO4)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(C3CCC(=O)CC3)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(C3CCC4(CC3)OCCO4)cnc2N)cc1F
InChIInChI=1S/C20H22FN3O4.C20H20FN3O4.C18H20FN3O3.C18H18FN3O3/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;2*1-25-18(24)13-7-4-11(8-14(13)19)16-17(20)21-9-15(22-16)10-2-5-12(23)6-3-10/h2-3,10-12H,4-9H2,1H3,(H2,22,23);2-4,10-11H,5-9H2,1H3,(H2,22,23);4,7-10,12,23H,2-3,5-6H2,1H3,(H2,20,21);4,7-10H,2-3,5-6H2,1H3,(H2,20,21)
InChIKeyFNFJTIHYMISNDV-UHFFFAOYSA-N
XLogP11.56
TPSA386.62 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds12
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001461.54
LogP ≤ 511.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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;methyl 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)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;methyl 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)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;methyl 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate (CID 158083387) 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;methyl 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)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;methyl 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)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;methyl 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate is COC(=O)c1ccc(-c2nc(C3=CCC4(CC3)OCCO4)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(C3CCC(=O)CC3)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(C3CCC(O)CC3)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;methyl 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate?
The InChIKey is FNFJTIHYMISNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4.C20H20FN3O4.C18H20FN3O3.C18H18FN3O3/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;2*1-25-18(24)13-7-4-11(8-14(13)19)16-17(20)21-9-15(22-16)10-2-5-12(23)6-3-10/h2-3,10-12H,4-9H2,1H3,(H2,22,23);2-4,10-11H,5-9H2,1H3,(H2,22,23);4,7-10,12,23H,2-3,5-6H2,1H3,(H2,20,21);4,7-10H,2-3,5-6H2,1H3,(H2,20,21).
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-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)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;methyl 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate has a molecular weight of 1461.54 g/mol, XLogP of 11.56, 12 rotatable bonds, 5 hydrogen bond donors, and 26 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;methyl 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate is sourced from PubChem (CID 158083387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).