1-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-6-[(2,4,6-trifluorophenoxy)methyl]-1,8-naphthyridine-3-carboxylic acid

C28H35F3N2O6Si — CID 66985670

IUPAC1-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-6-[(2,4,6-trifluorophenoxy)methyl]-1,8-naphthyridine-3-carboxylic acid
SMILESCOc1nc2c(cc1COc1c(F)cc(F)cc1F)c(=O)c(C(=O)O)cn2C(CO[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C28H35F3N2O6Si/c1-15(2)22(14-39-40(7,8)28(3,4)5)33-12-19(27(35)36)23(34)18-9-16(26(37-6)32-25(18)33)13-38-24-20(30)10-17(29)11-21(24)31/h9-12,15,22H,13-14H2,1-8H3,(H,35,36)
InChIKeyAPHWFUKPUUIOEN-UHFFFAOYSA-N
MW580.68 g/mol
LogP6.32
Rot. Bonds10

About 1-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-6-[(2,4,6-trifluorophenoxy)methyl]-1,8-naphthyridine-3-carboxylic acid

1-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-6-[(2,4,6-trifluorophenoxy)methyl]-1,8-naphthyridine-3-carboxylic acid (PubChem CID 66985670) has the molecular formula C28H35F3N2O6Si and a molecular weight of 580.68 g/mol. Its IUPAC name is 1-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-6-[(2,4,6-trifluorophenoxy)methyl]-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-6-[(2,4,6-trifluorophenoxy)methyl]-1,8-naphthyridine-3-carboxylic acid
PubChem CID66985670
Molecular FormulaC28H35F3N2O6Si
Molecular Weight580.68 g/mol
Exact Mass580.22
IUPAC Name1-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-6-[(2,4,6-trifluorophenoxy)methyl]-1,8-naphthyridine-3-carboxylic acid
SMILESCOc1nc2c(cc1COc1c(F)cc(F)cc1F)c(=O)c(C(=O)O)cn2C(CO[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C28H35F3N2O6Si/c1-15(2)22(14-39-40(7,8)28(3,4)5)33-12-19(27(35)36)23(34)18-9-16(26(37-6)32-25(18)33)13-38-24-20(30)10-17(29)11-21(24)31/h9-12,15,22H,13-14H2,1-8H3,(H,35,36)
InChIKeyAPHWFUKPUUIOEN-UHFFFAOYSA-N
XLogP6.32
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.68
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-6-[(2,4,6-trifluorophenoxy)methyl]-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 1-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-6-[(2,4,6-trifluorophenoxy)methyl]-1,8-naphthyridine-3-carboxylic acid (CID 66985670) is 1-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-6-[(2,4,6-trifluorophenoxy)methyl]-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 1-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-6-[(2,4,6-trifluorophenoxy)methyl]-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 1-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-6-[(2,4,6-trifluorophenoxy)methyl]-1,8-naphthyridine-3-carboxylic acid is COc1nc2c(cc1COc1c(F)cc(F)cc1F)c(=O)c(C(=O)O)cn2C(CO[Si](C)(C)C(C)(C)C)C(C)C.
What is the InChIKey of 1-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-6-[(2,4,6-trifluorophenoxy)methyl]-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is APHWFUKPUUIOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N2O6Si/c1-15(2)22(14-39-40(7,8)28(3,4)5)33-12-19(27(35)36)23(34)18-9-16(26(37-6)32-25(18)33)13-38-24-20(30)10-17(29)11-21(24)31/h9-12,15,22H,13-14H2,1-8H3,(H,35,36).
What are the key properties of 1-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-6-[(2,4,6-trifluorophenoxy)methyl]-1,8-naphthyridine-3-carboxylic acid?
1-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-6-[(2,4,6-trifluorophenoxy)methyl]-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 580.68 g/mol, XLogP of 6.32, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-methoxy-4-oxo-6-[(2,4,6-trifluorophenoxy)methyl]-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 66985670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).