7-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-(hydroxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

C22H21F2N3O4S — CID 69086715

About 7-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-(hydroxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

7-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-(hydroxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (PubChem CID 69086715) has the molecular formula C22H21F2N3O4S and a molecular weight of 461.49 g/mol. Its IUPAC name is 7-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-(hydroxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.

Molecular Properties

• Compound Name: 7-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-(hydroxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
• PubChem CID: 69086715
• Molecular Formula: C22H21F2N3O4S
• Molecular Weight: 461.49 g/mol
• Exact Mass: 461.12
• IUPAC Name: 7-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-(hydroxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
• SMILES: CC(C)N1CC(CO)n2cc(-c3ncc(Cc4ccc(F)cc4F)s3)c(=O)c(O)c2C1=O
• InChI: InChI=1S/C22H21F2N3O4S/c1-11(2)26-8-14(10-28)27-9-16(19(29)20(30)18(27)22(26)31)21-25-7-15(32-21)5-12-3-4-13(23)6-17(12)24/h3-4,6-7,9,11,14,28,30H,5,8,10H2,1-2H3
• InChIKey: GFUGHZVOBBLGJV-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 95.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.49
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-(hydroxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?

The IUPAC name of 7-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-(hydroxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (CID 69086715) is 7-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-(hydroxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.

What is the SMILES notation for 7-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-(hydroxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?

The canonical SMILES for 7-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-(hydroxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is CC(C)N1CC(CO)n2cc(-c3ncc(Cc4ccc(F)cc4F)s3)c(=O)c(O)c2C1=O.

What is the InChIKey of 7-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-(hydroxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?

The InChIKey is GFUGHZVOBBLGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O4S/c1-11(2)26-8-14(10-28)27-9-16(19(29)20(30)18(27)22(26)31)21-25-7-15(32-21)5-12-3-4-13(23)6-17(12)24/h3-4,6-7,9,11,14,28,30H,5,8,10H2,1-2H3.

What are the key properties of 7-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-(hydroxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?

7-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-(hydroxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione has a molecular weight of 461.49 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-(hydroxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is sourced from PubChem (CID 69086715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).