[1-[(2-ethoxy-4,5-difluorophenyl)-phenylmethyl]-3-methyl-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl methyl carbonate

C26H25F2N3O7 — CID 170176964

About [1-[(2-ethoxy-4,5-difluorophenyl)-phenylmethyl]-3-methyl-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl methyl carbonate

[1-[(2-ethoxy-4,5-difluorophenyl)-phenylmethyl]-3-methyl-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl methyl carbonate (PubChem CID 170176964) has the molecular formula C26H25F2N3O7 and a molecular weight of 529.50 g/mol. Its IUPAC name is [1-[(2-ethoxy-4,5-difluorophenyl)-phenylmethyl]-3-methyl-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl methyl carbonate.

Molecular Properties

• Compound Name: [1-[(2-ethoxy-4,5-difluorophenyl)-phenylmethyl]-3-methyl-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl methyl carbonate
• PubChem CID: 170176964
• Molecular Formula: C26H25F2N3O7
• Molecular Weight: 529.50 g/mol
• Exact Mass: 529.17
• IUPAC Name: [1-[(2-ethoxy-4,5-difluorophenyl)-phenylmethyl]-3-methyl-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl methyl carbonate
• SMILES: CCOc1cc(F)c(F)cc1C(c1ccccc1)N1CN(C)C(=O)c2c(OCOC(=O)OC)c(=O)ccn21
• InChI: InChI=1S/C26H25F2N3O7/c1-4-36-21-13-19(28)18(27)12-17(21)22(16-8-6-5-7-9-16)31-14-29(2)25(33)23-24(20(32)10-11-30(23)31)37-15-38-26(34)35-3/h5-13,22H,4,14-15H2,1-3H3
• InChIKey: ZJMJEZQHNFDHTR-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 99.54 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.50
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(2-ethoxy-4,5-difluorophenyl)-phenylmethyl]-3-methyl-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl methyl carbonate?

The IUPAC name of [1-[(2-ethoxy-4,5-difluorophenyl)-phenylmethyl]-3-methyl-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl methyl carbonate (CID 170176964) is [1-[(2-ethoxy-4,5-difluorophenyl)-phenylmethyl]-3-methyl-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl methyl carbonate.

What is the SMILES notation for [1-[(2-ethoxy-4,5-difluorophenyl)-phenylmethyl]-3-methyl-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl methyl carbonate?

The canonical SMILES for [1-[(2-ethoxy-4,5-difluorophenyl)-phenylmethyl]-3-methyl-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl methyl carbonate is CCOc1cc(F)c(F)cc1C(c1ccccc1)N1CN(C)C(=O)c2c(OCOC(=O)OC)c(=O)ccn21.

What is the InChIKey of [1-[(2-ethoxy-4,5-difluorophenyl)-phenylmethyl]-3-methyl-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl methyl carbonate?

The InChIKey is ZJMJEZQHNFDHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O7/c1-4-36-21-13-19(28)18(27)12-17(21)22(16-8-6-5-7-9-16)31-14-29(2)25(33)23-24(20(32)10-11-30(23)31)37-15-38-26(34)35-3/h5-13,22H,4,14-15H2,1-3H3.

What are the key properties of [1-[(2-ethoxy-4,5-difluorophenyl)-phenylmethyl]-3-methyl-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl methyl carbonate?

[1-[(2-ethoxy-4,5-difluorophenyl)-phenylmethyl]-3-methyl-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl methyl carbonate has a molecular weight of 529.50 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2-ethoxy-4,5-difluorophenyl)-phenylmethyl]-3-methyl-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-5-yl]oxymethyl methyl carbonate is sourced from PubChem (CID 170176964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).