5-fluoro-1-[3-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(4-methoxyphenyl)-8-propoxyquinolin-4-one

C25H28FNO6 — CID 141387470

IUPAC5-fluoro-1-[3-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(4-methoxyphenyl)-8-propoxyquinolin-4-one
SMILESCCCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3)cn(C3OC(CO)CCC3O)c12
InChIInChI=1S/C25H28FNO6/c1-3-12-32-21-11-9-19(26)22-23(21)27(25-20(29)10-8-17(14-28)33-25)13-18(24(22)30)15-4-6-16(31-2)7-5-15/h4-7,9,11,13,17,20,25,28-29H,3,8,10,12,14H2,1-2H3
InChIKeyCCUJMOHJXCZHJT-UHFFFAOYSA-N
MW457.50 g/mol
LogP3.64
Rot. Bonds7

About 5-fluoro-1-[3-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(4-methoxyphenyl)-8-propoxyquinolin-4-one

5-fluoro-1-[3-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(4-methoxyphenyl)-8-propoxyquinolin-4-one (PubChem CID 141387470) has the molecular formula C25H28FNO6 and a molecular weight of 457.50 g/mol. Its IUPAC name is 5-fluoro-1-[3-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(4-methoxyphenyl)-8-propoxyquinolin-4-one.

Molecular Properties

Compound Name5-fluoro-1-[3-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(4-methoxyphenyl)-8-propoxyquinolin-4-one
PubChem CID141387470
Molecular FormulaC25H28FNO6
Molecular Weight457.50 g/mol
Exact Mass457.19
IUPAC Name5-fluoro-1-[3-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(4-methoxyphenyl)-8-propoxyquinolin-4-one
SMILESCCCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3)cn(C3OC(CO)CCC3O)c12
InChIInChI=1S/C25H28FNO6/c1-3-12-32-21-11-9-19(26)22-23(21)27(25-20(29)10-8-17(14-28)33-25)13-18(24(22)30)15-4-6-16(31-2)7-5-15/h4-7,9,11,13,17,20,25,28-29H,3,8,10,12,14H2,1-2H3
InChIKeyCCUJMOHJXCZHJT-UHFFFAOYSA-N
XLogP3.64
TPSA90.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-fluoro-1-[3-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(4-methoxyphenyl)-8-propoxyquinolin-4-one with MolForge

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Related Compounds

5-fluoro-3-(4-methoxyphenyl)-1-(2-oxo-3-piperidin-4-ylpropyl)-8-propoxyquinolin-4-one
CID 58492446
1-(2-ethoxyethyl)-5-fluoro-3-(4-methoxyphenyl)-8-propoxyquinolin-4-one
CID 66917324
5-fluoro-1-[2-(3-hydroxypropylsulfonyl)ethyl]-3-(4-methoxyphenyl)-8-propoxyquinolin-4-one
CID 58492443
N-[3-[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]propyl]acetamide
CID 154461103
2-chloro-N-[3-[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]propyl]acetamide
CID 58492561
5-fluoro-3-(4-methoxyphenyl)-1-(2-phenylmethoxyethyl)-8-propoxyquinolin-4-one
CID 151128827
[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-phosphonooxyacetate
CID 58492511
5-fluoro-3-(4-methoxyphenyl)-1-[2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]sulfinylethyl]-8-propoxyquinolin-4-one
CID 70227017
tert-butyl 2-[acetyloxy-[[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl]amino]acetate
CID 86762137
[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-ditert-butylphosphoryloxyacetate
CID 141387471
3-(4-ethoxyphenyl)-5-fluoro-8-propoxy-1-(2,2,4,4-tetramethylpentan-3-yl)quinolin-4-one
CID 123709521
(2S)-2,6-diamino-N-[2-[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]ethyl]hexanamide
CID 67461733

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[3-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(4-methoxyphenyl)-8-propoxyquinolin-4-one?
The IUPAC name of 5-fluoro-1-[3-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(4-methoxyphenyl)-8-propoxyquinolin-4-one (CID 141387470) is 5-fluoro-1-[3-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(4-methoxyphenyl)-8-propoxyquinolin-4-one.
What is the SMILES notation for 5-fluoro-1-[3-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(4-methoxyphenyl)-8-propoxyquinolin-4-one?
The canonical SMILES for 5-fluoro-1-[3-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(4-methoxyphenyl)-8-propoxyquinolin-4-one is CCCOc1ccc(F)c2c(=O)c(-c3ccc(OC)cc3)cn(C3OC(CO)CCC3O)c12.
What is the InChIKey of 5-fluoro-1-[3-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(4-methoxyphenyl)-8-propoxyquinolin-4-one?
The InChIKey is CCUJMOHJXCZHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNO6/c1-3-12-32-21-11-9-19(26)22-23(21)27(25-20(29)10-8-17(14-28)33-25)13-18(24(22)30)15-4-6-16(31-2)7-5-15/h4-7,9,11,13,17,20,25,28-29H,3,8,10,12,14H2,1-2H3.
What are the key properties of 5-fluoro-1-[3-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(4-methoxyphenyl)-8-propoxyquinolin-4-one?
5-fluoro-1-[3-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(4-methoxyphenyl)-8-propoxyquinolin-4-one has a molecular weight of 457.50 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[3-hydroxy-6-(hydroxymethyl)oxan-2-yl]-3-(4-methoxyphenyl)-8-propoxyquinolin-4-one is sourced from PubChem (CID 141387470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).