methyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[[3-chloro-2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-7-methoxy-4-oxoquinoline-3-carboxylate

C35H47ClF2N2O7Si — CID 59784036

About methyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[[3-chloro-2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-7-methoxy-4-oxoquinoline-3-carboxylate

methyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[[3-chloro-2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-7-methoxy-4-oxoquinoline-3-carboxylate (PubChem CID 59784036) has the molecular formula C35H47ClF2N2O7Si and a molecular weight of 709.30 g/mol. Its IUPAC name is methyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[[3-chloro-2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-7-methoxy-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[[3-chloro-2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-7-methoxy-4-oxoquinoline-3-carboxylate
• PubChem CID: 59784036
• Molecular Formula: C35H47ClF2N2O7Si
• Molecular Weight: 709.30 g/mol
• Exact Mass: 708.28
• IUPAC Name: methyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[[3-chloro-2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-7-methoxy-4-oxoquinoline-3-carboxylate
• SMILES: COC(=O)c1cn([C@H](CO[Si](C)(C)C(C)(C)C)C(C)C)c2cc(OC)c(Cc3cc(NC(=O)OC(C)(C)C)c(F)c(Cl)c3F)cc2c1=O
• InChI: InChI=1S/C35H47ClF2N2O7Si/c1-19(2)26(18-46-48(11,12)35(6,7)8)40-17-23(32(42)45-10)31(41)22-14-20(27(44-9)16-25(22)40)13-21-15-24(30(38)28(36)29(21)37)39-33(43)47-34(3,4)5/h14-17,19,26H,13,18H2,1-12H3,(H,39,43)/t26-/m1/s1
• InChIKey: JRKMSWZJECVZFB-AREMUKBSSA-N
• XLogP: 8.89
• TPSA: 105.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.30
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[[3-chloro-2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-7-methoxy-4-oxoquinoline-3-carboxylate?

The IUPAC name of methyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[[3-chloro-2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-7-methoxy-4-oxoquinoline-3-carboxylate (CID 59784036) is methyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[[3-chloro-2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-7-methoxy-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for methyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[[3-chloro-2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-7-methoxy-4-oxoquinoline-3-carboxylate?

The canonical SMILES for methyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[[3-chloro-2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-7-methoxy-4-oxoquinoline-3-carboxylate is COC(=O)c1cn([C@H](CO[Si](C)(C)C(C)(C)C)C(C)C)c2cc(OC)c(Cc3cc(NC(=O)OC(C)(C)C)c(F)c(Cl)c3F)cc2c1=O.

What is the InChIKey of methyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[[3-chloro-2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-7-methoxy-4-oxoquinoline-3-carboxylate?

The InChIKey is JRKMSWZJECVZFB-AREMUKBSSA-N. The full InChI is InChI=1S/C35H47ClF2N2O7Si/c1-19(2)26(18-46-48(11,12)35(6,7)8)40-17-23(32(42)45-10)31(41)22-14-20(27(44-9)16-25(22)40)13-21-15-24(30(38)28(36)29(21)37)39-33(43)47-34(3,4)5/h14-17,19,26H,13,18H2,1-12H3,(H,39,43)/t26-/m1/s1.

What are the key properties of methyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[[3-chloro-2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-7-methoxy-4-oxoquinoline-3-carboxylate?

methyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[[3-chloro-2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-7-methoxy-4-oxoquinoline-3-carboxylate has a molecular weight of 709.30 g/mol, XLogP of 8.89, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[[3-chloro-2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-7-methoxy-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 59784036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).