tert-butyl 2-[acetyloxy-[[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl]amino]acetate

C28H33FN2O7 — CID 86762137

IUPACtert-butyl 2-[acetyloxy-[[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl]amino]acetate
SMILESCCCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3)cn(CN(CC(=O)OC(C)(C)C)OC(C)=O)c12
InChIInChI=1S/C28H33FN2O7/c1-7-14-36-23-13-12-22(29)25-26(23)30(15-21(27(25)34)19-8-10-20(35-6)11-9-19)17-31(38-18(2)32)16-24(33)37-28(3,4)5/h8-13,15H,7,14,16-17H2,1-6H3
InChIKeyCLUGBKQPTIJRMU-UHFFFAOYSA-N
MW528.58 g/mol
LogP4.68
Rot. Bonds10

About tert-butyl 2-[acetyloxy-[[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl]amino]acetate

tert-butyl 2-[acetyloxy-[[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl]amino]acetate (PubChem CID 86762137) has the molecular formula C28H33FN2O7 and a molecular weight of 528.58 g/mol. Its IUPAC name is tert-butyl 2-[acetyloxy-[[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[acetyloxy-[[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl]amino]acetate
PubChem CID86762137
Molecular FormulaC28H33FN2O7
Molecular Weight528.58 g/mol
Exact Mass528.23
IUPAC Nametert-butyl 2-[acetyloxy-[[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl]amino]acetate
SMILESCCCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3)cn(CN(CC(=O)OC(C)(C)C)OC(C)=O)c12
InChIInChI=1S/C28H33FN2O7/c1-7-14-36-23-13-12-22(29)25-26(23)30(15-21(27(25)34)19-8-10-20(35-6)11-9-19)17-31(38-18(2)32)16-24(33)37-28(3,4)5/h8-13,15H,7,14,16-17H2,1-6H3
InChIKeyCLUGBKQPTIJRMU-UHFFFAOYSA-N
XLogP4.68
TPSA96.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[acetyloxy-[[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl]amino]acetate?
The IUPAC name of tert-butyl 2-[acetyloxy-[[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl]amino]acetate (CID 86762137) is tert-butyl 2-[acetyloxy-[[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[acetyloxy-[[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[acetyloxy-[[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl]amino]acetate is CCCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3)cn(CN(CC(=O)OC(C)(C)C)OC(C)=O)c12.
What is the InChIKey of tert-butyl 2-[acetyloxy-[[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl]amino]acetate?
The InChIKey is CLUGBKQPTIJRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O7/c1-7-14-36-23-13-12-22(29)25-26(23)30(15-21(27(25)34)19-8-10-20(35-6)11-9-19)17-31(38-18(2)32)16-24(33)37-28(3,4)5/h8-13,15H,7,14,16-17H2,1-6H3.
What are the key properties of tert-butyl 2-[acetyloxy-[[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl]amino]acetate?
tert-butyl 2-[acetyloxy-[[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl]amino]acetate has a molecular weight of 528.58 g/mol, XLogP of 4.68, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[acetyloxy-[[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl]amino]acetate is sourced from PubChem (CID 86762137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).