ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[2-(2,4-difluorophenyl)ethynyl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylate

C31H38F2N2O5Si — CID 58494496

About ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[2-(2,4-difluorophenyl)ethynyl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylate

ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[2-(2,4-difluorophenyl)ethynyl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 58494496) has the molecular formula C31H38F2N2O5Si and a molecular weight of 584.74 g/mol. Its IUPAC name is ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[2-(2,4-difluorophenyl)ethynyl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[2-(2,4-difluorophenyl)ethynyl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylate
• PubChem CID: 58494496
• Molecular Formula: C31H38F2N2O5Si
• Molecular Weight: 584.74 g/mol
• Exact Mass: 584.25
• IUPAC Name: ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[2-(2,4-difluorophenyl)ethynyl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylate
• SMILES: CCOC(=O)c1cn([C@H](CO[Si](C)(C)C(C)(C)C)C(C)C)c2nc(OC)c(C#Cc3ccc(F)cc3F)cc2c1=O
• InChI: InChI=1S/C31H38F2N2O5Si/c1-10-39-30(37)24-17-35(26(19(2)3)18-40-41(8,9)31(4,5)6)28-23(27(24)36)15-21(29(34-28)38-7)12-11-20-13-14-22(32)16-25(20)33/h13-17,19,26H,10,18H2,1-9H3/t26-/m1/s1
• InChIKey: SJMZUZLJIMXDND-AREMUKBSSA-N
• XLogP: 6.48
• TPSA: 79.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.74
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[2-(2,4-difluorophenyl)ethynyl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylate?

The IUPAC name of ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[2-(2,4-difluorophenyl)ethynyl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylate (CID 58494496) is ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[2-(2,4-difluorophenyl)ethynyl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylate.

What is the SMILES notation for ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[2-(2,4-difluorophenyl)ethynyl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylate?

The canonical SMILES for ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[2-(2,4-difluorophenyl)ethynyl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn([C@H](CO[Si](C)(C)C(C)(C)C)C(C)C)c2nc(OC)c(C#Cc3ccc(F)cc3F)cc2c1=O.

What is the InChIKey of ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[2-(2,4-difluorophenyl)ethynyl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylate?

The InChIKey is SJMZUZLJIMXDND-AREMUKBSSA-N. The full InChI is InChI=1S/C31H38F2N2O5Si/c1-10-39-30(37)24-17-35(26(19(2)3)18-40-41(8,9)31(4,5)6)28-23(27(24)36)15-21(29(34-28)38-7)12-11-20-13-14-22(32)16-25(20)33/h13-17,19,26H,10,18H2,1-9H3/t26-/m1/s1.

What are the key properties of ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[2-(2,4-difluorophenyl)ethynyl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylate?

ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[2-(2,4-difluorophenyl)ethynyl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 584.74 g/mol, XLogP of 6.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[2-(2,4-difluorophenyl)ethynyl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 58494496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).