7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C26H26F2N4O6 — CID 158844790

About 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 158844790) has the molecular formula C26H26F2N4O6 and a molecular weight of 528.51 g/mol. Its IUPAC name is 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

• Compound Name: 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
• PubChem CID: 158844790
• Molecular Formula: C26H26F2N4O6
• Molecular Weight: 528.51 g/mol
• Exact Mass: 528.18
• IUPAC Name: 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
• SMILES: Cc1cc(CN2CN(CC3CCCO3)C(=O)c3c(O)c(=O)c(C(=O)CCc4ccc(F)cc4F)cn32)no1
• InChI: InChI=1S/C26H26F2N4O6/c1-15-9-18(29-38-15)11-31-14-30(12-19-3-2-8-37-19)26(36)23-25(35)24(34)20(13-32(23)31)22(33)7-5-16-4-6-17(27)10-21(16)28/h4,6,9-10,13,19,35H,2-3,5,7-8,11-12,14H2,1H3
• InChIKey: GQJQALDXTYNGMV-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 118.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.51
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The IUPAC name of 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 158844790) is 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

What is the SMILES notation for 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The canonical SMILES for 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is Cc1cc(CN2CN(CC3CCCO3)C(=O)c3c(O)c(=O)c(C(=O)CCc4ccc(F)cc4F)cn32)no1.

What is the InChIKey of 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The InChIKey is GQJQALDXTYNGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O6/c1-15-9-18(29-38-15)11-31-14-30(12-19-3-2-8-37-19)26(36)23-25(35)24(34)20(13-32(23)31)22(33)7-5-16-4-6-17(27)10-21(16)28/h4,6,9-10,13,19,35H,2-3,5,7-8,11-12,14H2,1H3.

What are the key properties of 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 528.51 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(2,4-difluorophenyl)propanoyl]-5-hydroxy-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 158844790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).