ethyl 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-(2-trimethylsilylethynyl)-7H-benzo[a]quinolizine-3-carboxylate

C26H31F2NO3Si — CID 142415908

About ethyl 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-(2-trimethylsilylethynyl)-7H-benzo[a]quinolizine-3-carboxylate

ethyl 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-(2-trimethylsilylethynyl)-7H-benzo[a]quinolizine-3-carboxylate (PubChem CID 142415908) has the molecular formula C26H31F2NO3Si and a molecular weight of 471.62 g/mol. Its IUPAC name is ethyl 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-(2-trimethylsilylethynyl)-7H-benzo[a]quinolizine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-(2-trimethylsilylethynyl)-7H-benzo[a]quinolizine-3-carboxylate
• PubChem CID: 142415908
• Molecular Formula: C26H31F2NO3Si
• Molecular Weight: 471.62 g/mol
• Exact Mass: 471.20
• IUPAC Name: ethyl 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-(2-trimethylsilylethynyl)-7H-benzo[a]quinolizine-3-carboxylate
• SMILES: CCOC(=O)c1cn2c(cc1=O)-c1cc(C(F)F)c(C#C[Si](C)(C)C)cc1CC2(C)C(C)C
• InChI: InChI=1S/C26H31F2NO3Si/c1-8-32-25(31)21-15-29-22(13-23(21)30)19-12-20(24(27)28)17(9-10-33(5,6)7)11-18(19)14-26(29,4)16(2)3/h11-13,15-16,24H,8,14H2,1-7H3
• InChIKey: WNVLDQSZPNTDFW-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 48.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.62
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-(2-trimethylsilylethynyl)-7H-benzo[a]quinolizine-3-carboxylate?

The IUPAC name of ethyl 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-(2-trimethylsilylethynyl)-7H-benzo[a]quinolizine-3-carboxylate (CID 142415908) is ethyl 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-(2-trimethylsilylethynyl)-7H-benzo[a]quinolizine-3-carboxylate.

What is the SMILES notation for ethyl 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-(2-trimethylsilylethynyl)-7H-benzo[a]quinolizine-3-carboxylate?

The canonical SMILES for ethyl 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-(2-trimethylsilylethynyl)-7H-benzo[a]quinolizine-3-carboxylate is CCOC(=O)c1cn2c(cc1=O)-c1cc(C(F)F)c(C#C[Si](C)(C)C)cc1CC2(C)C(C)C.

What is the InChIKey of ethyl 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-(2-trimethylsilylethynyl)-7H-benzo[a]quinolizine-3-carboxylate?

The InChIKey is WNVLDQSZPNTDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2NO3Si/c1-8-32-25(31)21-15-29-22(13-23(21)30)19-12-20(24(27)28)17(9-10-33(5,6)7)11-18(19)14-26(29,4)16(2)3/h11-13,15-16,24H,8,14H2,1-7H3.

What are the key properties of ethyl 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-(2-trimethylsilylethynyl)-7H-benzo[a]quinolizine-3-carboxylate?

ethyl 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-(2-trimethylsilylethynyl)-7H-benzo[a]quinolizine-3-carboxylate has a molecular weight of 471.62 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 10-(difluoromethyl)-6-methyl-2-oxo-6-propan-2-yl-9-(2-trimethylsilylethynyl)-7H-benzo[a]quinolizine-3-carboxylate is sourced from PubChem (CID 142415908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).