2-[7-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethoxymethyl)-3-methyl-4,6-dioxo-5-phenylmethoxy-2,9-dihydro-[1,2,4]triazino[1,6-a]azepin-1-yl]ethylphosphonic acid

C29H33F2N4O8P — CID 167067890

About 2-[7-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethoxymethyl)-3-methyl-4,6-dioxo-5-phenylmethoxy-2,9-dihydro-[1,2,4]triazino[1,6-a]azepin-1-yl]ethylphosphonic acid

2-[7-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethoxymethyl)-3-methyl-4,6-dioxo-5-phenylmethoxy-2,9-dihydro-[1,2,4]triazino[1,6-a]azepin-1-yl]ethylphosphonic acid (PubChem CID 167067890) has the molecular formula C29H33F2N4O8P and a molecular weight of 634.57 g/mol. Its IUPAC name is 2-[7-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethoxymethyl)-3-methyl-4,6-dioxo-5-phenylmethoxy-2,9-dihydro-[1,2,4]triazino[1,6-a]azepin-1-yl]ethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[7-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethoxymethyl)-3-methyl-4,6-dioxo-5-phenylmethoxy-2,9-dihydro-[1,2,4]triazino[1,6-a]azepin-1-yl]ethylphosphonic acid
• PubChem CID: 167067890
• Molecular Formula: C29H33F2N4O8P
• Molecular Weight: 634.57 g/mol
• Exact Mass: 634.20
• IUPAC Name: 2-[7-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethoxymethyl)-3-methyl-4,6-dioxo-5-phenylmethoxy-2,9-dihydro-[1,2,4]triazino[1,6-a]azepin-1-yl]ethylphosphonic acid
• SMILES: CCOCC1N(C)C(=O)C2=C(OCc3ccccc3)C(=O)C(C(=O)NCc3ccc(F)cc3F)=CCN2N1CCP(=O)(O)O
• InChI: InChI=1S/C29H33F2N4O8P/c1-3-42-18-24-33(2)29(38)25-27(43-17-19-7-5-4-6-8-19)26(36)22(11-12-35(25)34(24)13-14-44(39,40)41)28(37)32-16-20-9-10-21(30)15-23(20)31/h4-11,15,24H,3,12-14,16-18H2,1-2H3,(H,32,37)(H2,39,40,41)
• InChIKey: KNWYKMIILNSTFW-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 148.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.57
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethoxymethyl)-3-methyl-4,6-dioxo-5-phenylmethoxy-2,9-dihydro-[1,2,4]triazino[1,6-a]azepin-1-yl]ethylphosphonic acid?

The IUPAC name of 2-[7-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethoxymethyl)-3-methyl-4,6-dioxo-5-phenylmethoxy-2,9-dihydro-[1,2,4]triazino[1,6-a]azepin-1-yl]ethylphosphonic acid (CID 167067890) is 2-[7-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethoxymethyl)-3-methyl-4,6-dioxo-5-phenylmethoxy-2,9-dihydro-[1,2,4]triazino[1,6-a]azepin-1-yl]ethylphosphonic acid.

What is the SMILES notation for 2-[7-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethoxymethyl)-3-methyl-4,6-dioxo-5-phenylmethoxy-2,9-dihydro-[1,2,4]triazino[1,6-a]azepin-1-yl]ethylphosphonic acid?

The canonical SMILES for 2-[7-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethoxymethyl)-3-methyl-4,6-dioxo-5-phenylmethoxy-2,9-dihydro-[1,2,4]triazino[1,6-a]azepin-1-yl]ethylphosphonic acid is CCOCC1N(C)C(=O)C2=C(OCc3ccccc3)C(=O)C(C(=O)NCc3ccc(F)cc3F)=CCN2N1CCP(=O)(O)O.

What is the InChIKey of 2-[7-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethoxymethyl)-3-methyl-4,6-dioxo-5-phenylmethoxy-2,9-dihydro-[1,2,4]triazino[1,6-a]azepin-1-yl]ethylphosphonic acid?

The InChIKey is KNWYKMIILNSTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N4O8P/c1-3-42-18-24-33(2)29(38)25-27(43-17-19-7-5-4-6-8-19)26(36)22(11-12-35(25)34(24)13-14-44(39,40)41)28(37)32-16-20-9-10-21(30)15-23(20)31/h4-11,15,24H,3,12-14,16-18H2,1-2H3,(H,32,37)(H2,39,40,41).

What are the key properties of 2-[7-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethoxymethyl)-3-methyl-4,6-dioxo-5-phenylmethoxy-2,9-dihydro-[1,2,4]triazino[1,6-a]azepin-1-yl]ethylphosphonic acid?

2-[7-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethoxymethyl)-3-methyl-4,6-dioxo-5-phenylmethoxy-2,9-dihydro-[1,2,4]triazino[1,6-a]azepin-1-yl]ethylphosphonic acid has a molecular weight of 634.57 g/mol, XLogP of 2.05, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethoxymethyl)-3-methyl-4,6-dioxo-5-phenylmethoxy-2,9-dihydro-[1,2,4]triazino[1,6-a]azepin-1-yl]ethylphosphonic acid is sourced from PubChem (CID 167067890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).