7-[[3-(3,4-difluorophenoxy)cyclobutyl]methyl]-4-ethyl-1-methyl-2H-pyrido[3,4-b]pyrazin-3-one;methane

C23H31F2N3O2 — CID 159296559

IUPAC7-[[3-(3,4-difluorophenoxy)cyclobutyl]methyl]-4-ethyl-1-methyl-2H-pyrido[3,4-b]pyrazin-3-one;methane
SMILESC.C.CCN1C(=O)CN(C)c2cc(CC3CC(Oc4ccc(F)c(F)c4)C3)ncc21
InChIInChI=1S/C21H23F2N3O2.2CH4/c1-3-26-20-11-24-14(9-19(20)25(2)12-21(26)27)6-13-7-16(8-13)28-15-4-5-17(22)18(23)10-15;;/h4-5,9-11,13,16H,3,6-8,12H2,1-2H3;2*1H4
InChIKeyLAUJDYLPTBHIMK-UHFFFAOYSA-N
MW419.52 g/mol
LogP4.83
Rot. Bonds5

About 7-[[3-(3,4-difluorophenoxy)cyclobutyl]methyl]-4-ethyl-1-methyl-2H-pyrido[3,4-b]pyrazin-3-one;methane

7-[[3-(3,4-difluorophenoxy)cyclobutyl]methyl]-4-ethyl-1-methyl-2H-pyrido[3,4-b]pyrazin-3-one;methane (PubChem CID 159296559) has the molecular formula C23H31F2N3O2 and a molecular weight of 419.52 g/mol. Its IUPAC name is 7-[[3-(3,4-difluorophenoxy)cyclobutyl]methyl]-4-ethyl-1-methyl-2H-pyrido[3,4-b]pyrazin-3-one;methane.

Molecular Properties

Compound Name7-[[3-(3,4-difluorophenoxy)cyclobutyl]methyl]-4-ethyl-1-methyl-2H-pyrido[3,4-b]pyrazin-3-one;methane
PubChem CID159296559
Molecular FormulaC23H31F2N3O2
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Name7-[[3-(3,4-difluorophenoxy)cyclobutyl]methyl]-4-ethyl-1-methyl-2H-pyrido[3,4-b]pyrazin-3-one;methane
SMILESC.C.CCN1C(=O)CN(C)c2cc(CC3CC(Oc4ccc(F)c(F)c4)C3)ncc21
InChIInChI=1S/C21H23F2N3O2.2CH4/c1-3-26-20-11-24-14(9-19(20)25(2)12-21(26)27)6-13-7-16(8-13)28-15-4-5-17(22)18(23)10-15;;/h4-5,9-11,13,16H,3,6-8,12H2,1-2H3;2*1H4
InChIKeyLAUJDYLPTBHIMK-UHFFFAOYSA-N
XLogP4.83
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[[3-(3,4-difluorophenoxy)cyclobutyl]methyl]-4-ethyl-1-methyl-2H-pyrido[3,4-b]pyrazin-3-one;methane?
The IUPAC name of 7-[[3-(3,4-difluorophenoxy)cyclobutyl]methyl]-4-ethyl-1-methyl-2H-pyrido[3,4-b]pyrazin-3-one;methane (CID 159296559) is 7-[[3-(3,4-difluorophenoxy)cyclobutyl]methyl]-4-ethyl-1-methyl-2H-pyrido[3,4-b]pyrazin-3-one;methane.
What is the SMILES notation for 7-[[3-(3,4-difluorophenoxy)cyclobutyl]methyl]-4-ethyl-1-methyl-2H-pyrido[3,4-b]pyrazin-3-one;methane?
The canonical SMILES for 7-[[3-(3,4-difluorophenoxy)cyclobutyl]methyl]-4-ethyl-1-methyl-2H-pyrido[3,4-b]pyrazin-3-one;methane is C.C.CCN1C(=O)CN(C)c2cc(CC3CC(Oc4ccc(F)c(F)c4)C3)ncc21.
What is the InChIKey of 7-[[3-(3,4-difluorophenoxy)cyclobutyl]methyl]-4-ethyl-1-methyl-2H-pyrido[3,4-b]pyrazin-3-one;methane?
The InChIKey is LAUJDYLPTBHIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O2.2CH4/c1-3-26-20-11-24-14(9-19(20)25(2)12-21(26)27)6-13-7-16(8-13)28-15-4-5-17(22)18(23)10-15;;/h4-5,9-11,13,16H,3,6-8,12H2,1-2H3;2*1H4.
What are the key properties of 7-[[3-(3,4-difluorophenoxy)cyclobutyl]methyl]-4-ethyl-1-methyl-2H-pyrido[3,4-b]pyrazin-3-one;methane?
7-[[3-(3,4-difluorophenoxy)cyclobutyl]methyl]-4-ethyl-1-methyl-2H-pyrido[3,4-b]pyrazin-3-one;methane has a molecular weight of 419.52 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(3,4-difluorophenoxy)cyclobutyl]methyl]-4-ethyl-1-methyl-2H-pyrido[3,4-b]pyrazin-3-one;methane is sourced from PubChem (CID 159296559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).