2-fluoro-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]benzenesulfinamide

C18H20FN3O4S — CID 144993888

IUPAC2-fluoro-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]benzenesulfinamide
SMILESCC(C)N1CCn2c(CNS(=O)c3ccccc3F)cc(=O)c(O)c2C1=O
InChIInChI=1S/C18H20FN3O4S/c1-11(2)21-7-8-22-12(9-14(23)17(24)16(22)18(21)25)10-20-27(26)15-6-4-3-5-13(15)19/h3-6,9,11,20,24H,7-8,10H2,1-2H3
InChIKeyVBUSCWYTEHUOLN-UHFFFAOYSA-N
MW393.44 g/mol
LogP1.37
Rot. Bonds5

About 2-fluoro-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]benzenesulfinamide

2-fluoro-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]benzenesulfinamide (PubChem CID 144993888) has the molecular formula C18H20FN3O4S and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-fluoro-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]benzenesulfinamide.

Molecular Properties

Compound Name2-fluoro-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]benzenesulfinamide
PubChem CID144993888
Molecular FormulaC18H20FN3O4S
Molecular Weight393.44 g/mol
Exact Mass393.12
IUPAC Name2-fluoro-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]benzenesulfinamide
SMILESCC(C)N1CCn2c(CNS(=O)c3ccccc3F)cc(=O)c(O)c2C1=O
InChIInChI=1S/C18H20FN3O4S/c1-11(2)21-7-8-22-12(9-14(23)17(24)16(22)18(21)25)10-20-27(26)15-6-4-3-5-13(15)19/h3-6,9,11,20,24H,7-8,10H2,1-2H3
InChIKeyVBUSCWYTEHUOLN-UHFFFAOYSA-N
XLogP1.37
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]benzenesulfinamide?
The IUPAC name of 2-fluoro-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]benzenesulfinamide (CID 144993888) is 2-fluoro-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]benzenesulfinamide.
What is the SMILES notation for 2-fluoro-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]benzenesulfinamide?
The canonical SMILES for 2-fluoro-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]benzenesulfinamide is CC(C)N1CCn2c(CNS(=O)c3ccccc3F)cc(=O)c(O)c2C1=O.
What is the InChIKey of 2-fluoro-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]benzenesulfinamide?
The InChIKey is VBUSCWYTEHUOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O4S/c1-11(2)21-7-8-22-12(9-14(23)17(24)16(22)18(21)25)10-20-27(26)15-6-4-3-5-13(15)19/h3-6,9,11,20,24H,7-8,10H2,1-2H3.
What are the key properties of 2-fluoro-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]benzenesulfinamide?
2-fluoro-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]benzenesulfinamide has a molecular weight of 393.44 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(9-hydroxy-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methyl]benzenesulfinamide is sourced from PubChem (CID 144993888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).