2-[[7-[(2,4-difluorophenyl)methylcarbamoyl]-3,9-dimethoxy-2-methyl-1,8-dioxo-3,4-dihydroquinolizin-2-yl]methoxy]ethylphosphonic acid

C23H27F2N2O9P — CID 134271328

About 2-[[7-[(2,4-difluorophenyl)methylcarbamoyl]-3,9-dimethoxy-2-methyl-1,8-dioxo-3,4-dihydroquinolizin-2-yl]methoxy]ethylphosphonic acid

2-[[7-[(2,4-difluorophenyl)methylcarbamoyl]-3,9-dimethoxy-2-methyl-1,8-dioxo-3,4-dihydroquinolizin-2-yl]methoxy]ethylphosphonic acid (PubChem CID 134271328) has the molecular formula C23H27F2N2O9P and a molecular weight of 544.44 g/mol. Its IUPAC name is 2-[[7-[(2,4-difluorophenyl)methylcarbamoyl]-3,9-dimethoxy-2-methyl-1,8-dioxo-3,4-dihydroquinolizin-2-yl]methoxy]ethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[[7-[(2,4-difluorophenyl)methylcarbamoyl]-3,9-dimethoxy-2-methyl-1,8-dioxo-3,4-dihydroquinolizin-2-yl]methoxy]ethylphosphonic acid
• PubChem CID: 134271328
• Molecular Formula: C23H27F2N2O9P
• Molecular Weight: 544.44 g/mol
• Exact Mass: 544.14
• IUPAC Name: 2-[[7-[(2,4-difluorophenyl)methylcarbamoyl]-3,9-dimethoxy-2-methyl-1,8-dioxo-3,4-dihydroquinolizin-2-yl]methoxy]ethylphosphonic acid
• SMILES: COc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)CC(OC)C(C)(COCCP(=O)(O)O)C2=O
• InChI: InChI=1S/C23H27F2N2O9P/c1-23(12-36-6-7-37(31,32)33)17(34-2)11-27-10-15(19(28)20(35-3)18(27)21(23)29)22(30)26-9-13-4-5-14(24)8-16(13)25/h4-5,8,10,17H,6-7,9,11-12H2,1-3H3,(H,26,30)(H2,31,32,33)
• InChIKey: ZFUKMQFRSXUBMQ-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 153.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.44
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[(2,4-difluorophenyl)methylcarbamoyl]-3,9-dimethoxy-2-methyl-1,8-dioxo-3,4-dihydroquinolizin-2-yl]methoxy]ethylphosphonic acid?

The IUPAC name of 2-[[7-[(2,4-difluorophenyl)methylcarbamoyl]-3,9-dimethoxy-2-methyl-1,8-dioxo-3,4-dihydroquinolizin-2-yl]methoxy]ethylphosphonic acid (CID 134271328) is 2-[[7-[(2,4-difluorophenyl)methylcarbamoyl]-3,9-dimethoxy-2-methyl-1,8-dioxo-3,4-dihydroquinolizin-2-yl]methoxy]ethylphosphonic acid.

What is the SMILES notation for 2-[[7-[(2,4-difluorophenyl)methylcarbamoyl]-3,9-dimethoxy-2-methyl-1,8-dioxo-3,4-dihydroquinolizin-2-yl]methoxy]ethylphosphonic acid?

The canonical SMILES for 2-[[7-[(2,4-difluorophenyl)methylcarbamoyl]-3,9-dimethoxy-2-methyl-1,8-dioxo-3,4-dihydroquinolizin-2-yl]methoxy]ethylphosphonic acid is COc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)CC(OC)C(C)(COCCP(=O)(O)O)C2=O.

What is the InChIKey of 2-[[7-[(2,4-difluorophenyl)methylcarbamoyl]-3,9-dimethoxy-2-methyl-1,8-dioxo-3,4-dihydroquinolizin-2-yl]methoxy]ethylphosphonic acid?

The InChIKey is ZFUKMQFRSXUBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N2O9P/c1-23(12-36-6-7-37(31,32)33)17(34-2)11-27-10-15(19(28)20(35-3)18(27)21(23)29)22(30)26-9-13-4-5-14(24)8-16(13)25/h4-5,8,10,17H,6-7,9,11-12H2,1-3H3,(H,26,30)(H2,31,32,33).

What are the key properties of 2-[[7-[(2,4-difluorophenyl)methylcarbamoyl]-3,9-dimethoxy-2-methyl-1,8-dioxo-3,4-dihydroquinolizin-2-yl]methoxy]ethylphosphonic acid?

2-[[7-[(2,4-difluorophenyl)methylcarbamoyl]-3,9-dimethoxy-2-methyl-1,8-dioxo-3,4-dihydroquinolizin-2-yl]methoxy]ethylphosphonic acid has a molecular weight of 544.44 g/mol, XLogP of 1.48, 10 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]-3,9-dimethoxy-2-methyl-1,8-dioxo-3,4-dihydroquinolizin-2-yl]methoxy]ethylphosphonic acid is sourced from PubChem (CID 134271328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).