1,3-bis[(4-fluorophenyl)methyl]-N-methoxy-N-methyl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide

C31H28F2N4O5 — CID 88612427

About 1,3-bis[(4-fluorophenyl)methyl]-N-methoxy-N-methyl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide

1,3-bis[(4-fluorophenyl)methyl]-N-methoxy-N-methyl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide (PubChem CID 88612427) has the molecular formula C31H28F2N4O5 and a molecular weight of 574.58 g/mol. Its IUPAC name is 1,3-bis[(4-fluorophenyl)methyl]-N-methoxy-N-methyl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide.

Molecular Properties

• Compound Name: 1,3-bis[(4-fluorophenyl)methyl]-N-methoxy-N-methyl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide
• PubChem CID: 88612427
• Molecular Formula: C31H28F2N4O5
• Molecular Weight: 574.58 g/mol
• Exact Mass: 574.20
• IUPAC Name: 1,3-bis[(4-fluorophenyl)methyl]-N-methoxy-N-methyl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide
• SMILES: CON(C)C(=O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N(Cc1ccc(F)cc1)CN2Cc1ccc(F)cc1
• InChI: InChI=1S/C31H28F2N4O5/c1-34(41-2)30(39)26-18-37-27(29(28(26)38)42-19-23-6-4-3-5-7-23)31(40)35(16-21-8-12-24(32)13-9-21)20-36(37)17-22-10-14-25(33)15-11-22/h3-15,18H,16-17,19-20H2,1-2H3
• InChIKey: WUOPGOXDEBMIIN-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 84.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.58
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(4-fluorophenyl)methyl]-N-methoxy-N-methyl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide?

The IUPAC name of 1,3-bis[(4-fluorophenyl)methyl]-N-methoxy-N-methyl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide (CID 88612427) is 1,3-bis[(4-fluorophenyl)methyl]-N-methoxy-N-methyl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide.

What is the SMILES notation for 1,3-bis[(4-fluorophenyl)methyl]-N-methoxy-N-methyl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide?

The canonical SMILES for 1,3-bis[(4-fluorophenyl)methyl]-N-methoxy-N-methyl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide is CON(C)C(=O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N(Cc1ccc(F)cc1)CN2Cc1ccc(F)cc1.

What is the InChIKey of 1,3-bis[(4-fluorophenyl)methyl]-N-methoxy-N-methyl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide?

The InChIKey is WUOPGOXDEBMIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N4O5/c1-34(41-2)30(39)26-18-37-27(29(28(26)38)42-19-23-6-4-3-5-7-23)31(40)35(16-21-8-12-24(32)13-9-21)20-36(37)17-22-10-14-25(33)15-11-22/h3-15,18H,16-17,19-20H2,1-2H3.

What are the key properties of 1,3-bis[(4-fluorophenyl)methyl]-N-methoxy-N-methyl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide?

1,3-bis[(4-fluorophenyl)methyl]-N-methoxy-N-methyl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide has a molecular weight of 574.58 g/mol, XLogP of 4.09, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[(4-fluorophenyl)methyl]-N-methoxy-N-methyl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide is sourced from PubChem (CID 88612427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).