tert-butyl 2-[2-fluoro-4-[(7-methyl-6-oxo-5H-1,8-naphthyridin-4-yl)oxy]phenyl]acetate

C21H21FN2O4 — CID 159381818

IUPACtert-butyl 2-[2-fluoro-4-[(7-methyl-6-oxo-5H-1,8-naphthyridin-4-yl)oxy]phenyl]acetate
SMILESCC1=Nc2nccc(Oc3ccc(CC(=O)OC(C)(C)C)c(F)c3)c2CC1=O
InChIInChI=1S/C21H21FN2O4/c1-12-17(25)11-15-18(7-8-23-20(15)24-12)27-14-6-5-13(16(22)10-14)9-19(26)28-21(2,3)4/h5-8,10H,9,11H2,1-4H3
InChIKeyLKZVBIXGVUVMPU-UHFFFAOYSA-N
MW384.41 g/mol
LogP4.11
Rot. Bonds4

About tert-butyl 2-[2-fluoro-4-[(7-methyl-6-oxo-5H-1,8-naphthyridin-4-yl)oxy]phenyl]acetate

tert-butyl 2-[2-fluoro-4-[(7-methyl-6-oxo-5H-1,8-naphthyridin-4-yl)oxy]phenyl]acetate (PubChem CID 159381818) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is tert-butyl 2-[2-fluoro-4-[(7-methyl-6-oxo-5H-1,8-naphthyridin-4-yl)oxy]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-fluoro-4-[(7-methyl-6-oxo-5H-1,8-naphthyridin-4-yl)oxy]phenyl]acetate
PubChem CID159381818
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Nametert-butyl 2-[2-fluoro-4-[(7-methyl-6-oxo-5H-1,8-naphthyridin-4-yl)oxy]phenyl]acetate
SMILESCC1=Nc2nccc(Oc3ccc(CC(=O)OC(C)(C)C)c(F)c3)c2CC1=O
InChIInChI=1S/C21H21FN2O4/c1-12-17(25)11-15-18(7-8-23-20(15)24-12)27-14-6-5-13(16(22)10-14)9-19(26)28-21(2,3)4/h5-8,10H,9,11H2,1-4H3
InChIKeyLKZVBIXGVUVMPU-UHFFFAOYSA-N
XLogP4.11
TPSA77.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-fluoro-4-[(7-methyl-6-oxo-5H-1,8-naphthyridin-4-yl)oxy]phenyl]acetate?
The IUPAC name of tert-butyl 2-[2-fluoro-4-[(7-methyl-6-oxo-5H-1,8-naphthyridin-4-yl)oxy]phenyl]acetate (CID 159381818) is tert-butyl 2-[2-fluoro-4-[(7-methyl-6-oxo-5H-1,8-naphthyridin-4-yl)oxy]phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[2-fluoro-4-[(7-methyl-6-oxo-5H-1,8-naphthyridin-4-yl)oxy]phenyl]acetate?
The canonical SMILES for tert-butyl 2-[2-fluoro-4-[(7-methyl-6-oxo-5H-1,8-naphthyridin-4-yl)oxy]phenyl]acetate is CC1=Nc2nccc(Oc3ccc(CC(=O)OC(C)(C)C)c(F)c3)c2CC1=O.
What is the InChIKey of tert-butyl 2-[2-fluoro-4-[(7-methyl-6-oxo-5H-1,8-naphthyridin-4-yl)oxy]phenyl]acetate?
The InChIKey is LKZVBIXGVUVMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-12-17(25)11-15-18(7-8-23-20(15)24-12)27-14-6-5-13(16(22)10-14)9-19(26)28-21(2,3)4/h5-8,10H,9,11H2,1-4H3.
What are the key properties of tert-butyl 2-[2-fluoro-4-[(7-methyl-6-oxo-5H-1,8-naphthyridin-4-yl)oxy]phenyl]acetate?
tert-butyl 2-[2-fluoro-4-[(7-methyl-6-oxo-5H-1,8-naphthyridin-4-yl)oxy]phenyl]acetate has a molecular weight of 384.41 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-fluoro-4-[(7-methyl-6-oxo-5H-1,8-naphthyridin-4-yl)oxy]phenyl]acetate is sourced from PubChem (CID 159381818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).