N-[(2,4-difluorophenyl)methyl]-7-[3-[ethoxy(methyl)phosphoryl]propoxy]-1-hydroxy-8-(2-methoxyethyl)-8-methyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide

C27H35F2N2O8P — CID 134271357

About N-[(2,4-difluorophenyl)methyl]-7-[3-[ethoxy(methyl)phosphoryl]propoxy]-1-hydroxy-8-(2-methoxyethyl)-8-methyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide

N-[(2,4-difluorophenyl)methyl]-7-[3-[ethoxy(methyl)phosphoryl]propoxy]-1-hydroxy-8-(2-methoxyethyl)-8-methyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide (PubChem CID 134271357) has the molecular formula C27H35F2N2O8P and a molecular weight of 584.55 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-7-[3-[ethoxy(methyl)phosphoryl]propoxy]-1-hydroxy-8-(2-methoxyethyl)-8-methyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2,4-difluorophenyl)methyl]-7-[3-[ethoxy(methyl)phosphoryl]propoxy]-1-hydroxy-8-(2-methoxyethyl)-8-methyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide
• PubChem CID: 134271357
• Molecular Formula: C27H35F2N2O8P
• Molecular Weight: 584.55 g/mol
• Exact Mass: 584.21
• IUPAC Name: N-[(2,4-difluorophenyl)methyl]-7-[3-[ethoxy(methyl)phosphoryl]propoxy]-1-hydroxy-8-(2-methoxyethyl)-8-methyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide
• SMILES: CCOP(C)(=O)CCCOC1Cn2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C(=O)C1(C)CCOC
• InChI: InChI=1S/C27H35F2N2O8P/c1-5-39-40(4,36)12-6-10-38-21-16-31-15-19(26(35)30-14-17-7-8-18(28)13-20(17)29)23(32)24(33)22(31)25(34)27(21,2)9-11-37-3/h7-8,13,15,21,33H,5-6,9-12,14,16H2,1-4H3,(H,30,35)
• InChIKey: SJIFZGIEUHEMCY-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 133.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.55
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 N-[(2,4-difluorophenyl)methyl]-7-[3-[ethoxy(methyl)phosphoryl]propoxy]-1-hydroxy-8-(2-methoxyethyl)-8-methyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide?

The IUPAC name of N-[(2,4-difluorophenyl)methyl]-7-[3-[ethoxy(methyl)phosphoryl]propoxy]-1-hydroxy-8-(2-methoxyethyl)-8-methyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide (CID 134271357) is N-[(2,4-difluorophenyl)methyl]-7-[3-[ethoxy(methyl)phosphoryl]propoxy]-1-hydroxy-8-(2-methoxyethyl)-8-methyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide.

What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-7-[3-[ethoxy(methyl)phosphoryl]propoxy]-1-hydroxy-8-(2-methoxyethyl)-8-methyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide?

The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-7-[3-[ethoxy(methyl)phosphoryl]propoxy]-1-hydroxy-8-(2-methoxyethyl)-8-methyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide is CCOP(C)(=O)CCCOC1Cn2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C(=O)C1(C)CCOC.

What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-7-[3-[ethoxy(methyl)phosphoryl]propoxy]-1-hydroxy-8-(2-methoxyethyl)-8-methyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide?

The InChIKey is SJIFZGIEUHEMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N2O8P/c1-5-39-40(4,36)12-6-10-38-21-16-31-15-19(26(35)30-14-17-7-8-18(28)13-20(17)29)23(32)24(33)22(31)25(34)27(21,2)9-11-37-3/h7-8,13,15,21,33H,5-6,9-12,14,16H2,1-4H3,(H,30,35).

What are the key properties of N-[(2,4-difluorophenyl)methyl]-7-[3-[ethoxy(methyl)phosphoryl]propoxy]-1-hydroxy-8-(2-methoxyethyl)-8-methyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide?

N-[(2,4-difluorophenyl)methyl]-7-[3-[ethoxy(methyl)phosphoryl]propoxy]-1-hydroxy-8-(2-methoxyethyl)-8-methyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide has a molecular weight of 584.55 g/mol, XLogP of 3.72, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-difluorophenyl)methyl]-7-[3-[ethoxy(methyl)phosphoryl]propoxy]-1-hydroxy-8-(2-methoxyethyl)-8-methyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide is sourced from PubChem (CID 134271357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).