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

C30H40F3N3O5Si — CID 86655061

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

ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-6-[(2,4,6-trifluoroanilino)methyl]-1,8-naphthyridine-3-carboxylate (PubChem CID 86655061) has the molecular formula C30H40F3N3O5Si and a molecular weight of 607.75 g/mol. Its IUPAC name is ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-6-[(2,4,6-trifluoroanilino)methyl]-1,8-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-6-[(2,4,6-trifluoroanilino)methyl]-1,8-naphthyridine-3-carboxylate
• PubChem CID: 86655061
• Molecular Formula: C30H40F3N3O5Si
• Molecular Weight: 607.75 g/mol
• Exact Mass: 607.27
• IUPAC Name: ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-6-[(2,4,6-trifluoroanilino)methyl]-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(CNc3c(F)cc(F)cc3F)cc2c1=O
• InChI: InChI=1S/C30H40F3N3O5Si/c1-10-40-29(38)21-15-36(24(17(2)3)16-41-42(8,9)30(4,5)6)27-20(26(21)37)11-18(28(35-27)39-7)14-34-25-22(32)12-19(31)13-23(25)33/h11-13,15,17,24,34H,10,14,16H2,1-9H3/t24-/m1/s1
• InChIKey: QLSNSXNYXCVYLM-XMMPIXPASA-N
• XLogP: 6.83
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.75
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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]-7-methoxy-4-oxo-6-[(2,4,6-trifluoroanilino)methyl]-1,8-naphthyridine-3-carboxylate?

The IUPAC name of ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-6-[(2,4,6-trifluoroanilino)methyl]-1,8-naphthyridine-3-carboxylate (CID 86655061) is ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-6-[(2,4,6-trifluoroanilino)methyl]-1,8-naphthyridine-3-carboxylate.

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

The canonical SMILES for ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-6-[(2,4,6-trifluoroanilino)methyl]-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(CNc3c(F)cc(F)cc3F)cc2c1=O.

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

The InChIKey is QLSNSXNYXCVYLM-XMMPIXPASA-N. The full InChI is InChI=1S/C30H40F3N3O5Si/c1-10-40-29(38)21-15-36(24(17(2)3)16-41-42(8,9)30(4,5)6)27-20(26(21)37)11-18(28(35-27)39-7)14-34-25-22(32)12-19(31)13-23(25)33/h11-13,15,17,24,34H,10,14,16H2,1-9H3/t24-/m1/s1.

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

ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-6-[(2,4,6-trifluoroanilino)methyl]-1,8-naphthyridine-3-carboxylate has a molecular weight of 607.75 g/mol, XLogP of 6.83, 11 rotatable bonds, 1 hydrogen bond donors, and 8 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]-7-methoxy-4-oxo-6-[(2,4,6-trifluoroanilino)methyl]-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 86655061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).