ditert-butyl [5-fluoro-3-(1-methylpyrazol-4-yl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate

C25H35FN3O6P — CID 58492564

IUPACditert-butyl [5-fluoro-3-(1-methylpyrazol-4-yl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate
SMILESCCCOc1ccc(F)c2c(=O)c(-c3cnn(C)c3)cn(COP(=O)(OC(C)(C)C)OC(C)(C)C)c12
InChIInChI=1S/C25H35FN3O6P/c1-9-12-32-20-11-10-19(26)21-22(20)29(15-18(23(21)30)17-13-27-28(8)14-17)16-33-36(31,34-24(2,3)4)35-25(5,6)7/h10-11,13-15H,9,12,16H2,1-8H3
InChIKeyWAEMNKNXOBMZOX-UHFFFAOYSA-N
MW523.54 g/mol
LogP6.04
Rot. Bonds9

About ditert-butyl [5-fluoro-3-(1-methylpyrazol-4-yl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate

ditert-butyl [5-fluoro-3-(1-methylpyrazol-4-yl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate (PubChem CID 58492564) has the molecular formula C25H35FN3O6P and a molecular weight of 523.54 g/mol. Its IUPAC name is ditert-butyl [5-fluoro-3-(1-methylpyrazol-4-yl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate.

Molecular Properties

Compound Nameditert-butyl [5-fluoro-3-(1-methylpyrazol-4-yl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate
PubChem CID58492564
Molecular FormulaC25H35FN3O6P
Molecular Weight523.54 g/mol
Exact Mass523.22
IUPAC Nameditert-butyl [5-fluoro-3-(1-methylpyrazol-4-yl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate
SMILESCCCOc1ccc(F)c2c(=O)c(-c3cnn(C)c3)cn(COP(=O)(OC(C)(C)C)OC(C)(C)C)c12
InChIInChI=1S/C25H35FN3O6P/c1-9-12-32-20-11-10-19(26)21-22(20)29(15-18(23(21)30)17-13-27-28(8)14-17)16-33-36(31,34-24(2,3)4)35-25(5,6)7/h10-11,13-15H,9,12,16H2,1-8H3
InChIKeyWAEMNKNXOBMZOX-UHFFFAOYSA-N
XLogP6.04
TPSA93.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.54
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]benzoate
CID 56598860
ditert-butyl [8-(cyclobutylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;ditert-butyl [8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;ditert-butyl [5,6-difluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate;ditert-butyl [8-ethoxy-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl phosphate;ditert-butyl [5-fluoro-3-(2-fluoro-4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate
CID 159794607
[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-ditert-butylphosphoryloxyacetate
CID 141387471
1-(2-ethoxyethyl)-5-fluoro-3-(4-methoxyphenyl)-8-propoxyquinolin-4-one
CID 66917324
tris[[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl] phosphate
CID 140570251
[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-phosphonooxyacetate
CID 58492511
3-(4-ethoxyphenyl)-5-fluoro-8-propoxy-1-(2,2,4,4-tetramethylpentan-3-yl)quinolin-4-one
CID 123709521
5-fluoro-3-(4-methoxyphenyl)-1-(2-phenylmethoxyethyl)-8-propoxyquinolin-4-one
CID 151128827
5-fluoro-1-[2-(3-hydroxypropylsulfonyl)ethyl]-3-(4-methoxyphenyl)-8-propoxyquinolin-4-one
CID 58492443
tert-butyl 2-[acetyloxy-[[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl]amino]acetate
CID 86762137
2-chloro-N-[3-[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]propyl]acetamide
CID 58492561
8-(cyclobutylmethoxy)-3-(4-ethylphenyl)-5-fluoro-1-[(methanidyl-methylidene-oxido-λ5-phosphanyl)oxymethyl]quinolin-4-one
CID 163587319

Frequently Asked Questions

What is the IUPAC name of ditert-butyl [5-fluoro-3-(1-methylpyrazol-4-yl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate?
The IUPAC name of ditert-butyl [5-fluoro-3-(1-methylpyrazol-4-yl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate (CID 58492564) is ditert-butyl [5-fluoro-3-(1-methylpyrazol-4-yl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate.
What is the SMILES notation for ditert-butyl [5-fluoro-3-(1-methylpyrazol-4-yl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate?
The canonical SMILES for ditert-butyl [5-fluoro-3-(1-methylpyrazol-4-yl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate is CCCOc1ccc(F)c2c(=O)c(-c3cnn(C)c3)cn(COP(=O)(OC(C)(C)C)OC(C)(C)C)c12.
What is the InChIKey of ditert-butyl [5-fluoro-3-(1-methylpyrazol-4-yl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate?
The InChIKey is WAEMNKNXOBMZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN3O6P/c1-9-12-32-20-11-10-19(26)21-22(20)29(15-18(23(21)30)17-13-27-28(8)14-17)16-33-36(31,34-24(2,3)4)35-25(5,6)7/h10-11,13-15H,9,12,16H2,1-8H3.
What are the key properties of ditert-butyl [5-fluoro-3-(1-methylpyrazol-4-yl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate?
ditert-butyl [5-fluoro-3-(1-methylpyrazol-4-yl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate has a molecular weight of 523.54 g/mol, XLogP of 6.04, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl [5-fluoro-3-(1-methylpyrazol-4-yl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate is sourced from PubChem (CID 58492564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).