6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-deuterio-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid;ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-4-oxoquinoline-3-carboxylate

C53H61Cl2F3N2O8Si — CID 159144640

About 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-deuterio-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid;ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-4-oxoquinoline-3-carboxylate

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-deuterio-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid;ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-4-oxoquinoline-3-carboxylate (PubChem CID 159144640) has the molecular formula C53H61Cl2F3N2O8Si and a molecular weight of 1011.07 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-deuterio-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid;ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-deuterio-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid;ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-4-oxoquinoline-3-carboxylate
• PubChem CID: 159144640
• Molecular Formula: C53H61Cl2F3N2O8Si
• Molecular Weight: 1011.07 g/mol
• Exact Mass: 1009.36
• IUPAC Name: 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-deuterio-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid;ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-4-oxoquinoline-3-carboxylate
• SMILES: CCOC(=O)c1cn([C@H](CO[Si](C)(C)C(C)(C)C)C(C)C)c2cc(F)c(Cc3cccc(Cl)c3F)cc2c1=O.[2H]C[C@H](C(C)C)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(OC)cc21
• InChI: InChI=1S/C30H38ClF2NO4Si.C23H23ClFNO4/c1-9-37-29(36)22-16-34(26(18(2)3)17-38-39(7,8)30(4,5)6)25-15-24(32)20(14-21(25)28(22)35)13-19-11-10-12-23(31)27(19)33;1-12(2)13(3)26-11-17(23(28)29)22(27)16-9-15(20(30-4)10-19(16)26)8-14-6-5-7-18(24)21(14)25/h10-12,14-16,18,26H,9,13,17H2,1-8H3;5-7,9-13H,8H2,1-4H3,(H,28,29)/t26-;13-/m11/s1/i;3D
• InChIKey: KINIQGYTQCYGFI-NBPHBGGKSA-N
• XLogP: 13.23
• TPSA: 126.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.07
LogP ≤ 5	13.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-deuterio-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid;ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-4-oxoquinoline-3-carboxylate?

The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-deuterio-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid;ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-4-oxoquinoline-3-carboxylate (CID 159144640) is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-deuterio-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid;ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-deuterio-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid;ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-4-oxoquinoline-3-carboxylate?

The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-deuterio-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid;ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn([C@H](CO[Si](C)(C)C(C)(C)C)C(C)C)c2cc(F)c(Cc3cccc(Cl)c3F)cc2c1=O.[2H]C[C@H](C(C)C)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(OC)cc21.

What is the InChIKey of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-deuterio-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid;ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-4-oxoquinoline-3-carboxylate?

The InChIKey is KINIQGYTQCYGFI-NBPHBGGKSA-N. The full InChI is InChI=1S/C30H38ClF2NO4Si.C23H23ClFNO4/c1-9-37-29(36)22-16-34(26(18(2)3)17-38-39(7,8)30(4,5)6)25-15-24(32)20(14-21(25)28(22)35)13-19-11-10-12-23(31)27(19)33;1-12(2)13(3)26-11-17(23(28)29)22(27)16-9-15(20(30-4)10-19(16)26)8-14-6-5-7-18(24)21(14)25/h10-12,14-16,18,26H,9,13,17H2,1-8H3;5-7,9-13H,8H2,1-4H3,(H,28,29)/t26-;13-/m11/s1/i;3D.

What are the key properties of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-deuterio-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid;ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-4-oxoquinoline-3-carboxylate?

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-deuterio-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid;ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 1011.07 g/mol, XLogP of 13.23, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-deuterio-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid;ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 159144640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).