ditert-butyl [5-fluoro-3-(2-methyl-1,5-dihydropyrazol-4-yl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate

C25H37FN3O6P — CID 91344744

IUPACditert-butyl [5-fluoro-3-(2-methyl-1,5-dihydropyrazol-4-yl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate
SMILESCCCOc1ccc(F)c2c(=O)c(C3=CN(C)NC3)cn(COP(=O)(OC(C)(C)C)OC(C)(C)C)c12
InChIInChI=1S/C25H37FN3O6P/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/h10-11,14-15,27H,9,12-13,16H2,1-8H3
InChIKeyXSOHZOLJPFTDGL-UHFFFAOYSA-N
MW525.56 g/mol
LogP5.43
Rot. Bonds9

About ditert-butyl [5-fluoro-3-(2-methyl-1,5-dihydropyrazol-4-yl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate

ditert-butyl [5-fluoro-3-(2-methyl-1,5-dihydropyrazol-4-yl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate (PubChem CID 91344744) has the molecular formula C25H37FN3O6P and a molecular weight of 525.56 g/mol. Its IUPAC name is ditert-butyl [5-fluoro-3-(2-methyl-1,5-dihydropyrazol-4-yl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate.

Molecular Properties

Compound Nameditert-butyl [5-fluoro-3-(2-methyl-1,5-dihydropyrazol-4-yl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate
PubChem CID91344744
Molecular FormulaC25H37FN3O6P
Molecular Weight525.56 g/mol
Exact Mass525.24
IUPAC Nameditert-butyl [5-fluoro-3-(2-methyl-1,5-dihydropyrazol-4-yl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate
SMILESCCCOc1ccc(F)c2c(=O)c(C3=CN(C)NC3)cn(COP(=O)(OC(C)(C)C)OC(C)(C)C)c12
InChIInChI=1S/C25H37FN3O6P/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/h10-11,14-15,27H,9,12-13,16H2,1-8H3
InChIKeyXSOHZOLJPFTDGL-UHFFFAOYSA-N
XLogP5.43
TPSA91.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.56
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl [5-fluoro-3-(1-methylpyrazol-4-yl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate
CID 58492564
[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
ditert-butyl [8-[cyclohexyl(methyl)amino]-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 [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 159170813
[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-ditert-butylphosphoryloxyacetate
CID 141387471
[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]methyl 2-phosphonooxyacetate
CID 58492511
tris[[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl] phosphate
CID 140570251
1-(2-ethoxyethyl)-5-fluoro-3-(4-methoxyphenyl)-8-propoxyquinolin-4-one
CID 66917324
3-(4-ethoxyphenyl)-5-fluoro-8-propoxy-1-(2,2,4,4-tetramethylpentan-3-yl)quinolin-4-one
CID 123709521
N-[3-[5-fluoro-3-(4-methoxyphenyl)-4-oxo-8-propoxyquinolin-1-yl]propyl]acetamide
CID 154461103
(3-tert-butyl-2,2-dimethylhexan-3-yl) [3-(2,4-dimethoxyphenyl)-8-ethoxy-5-fluoro-4-oxoquinolin-1-yl]methyl hydrogen phosphate
CID 152701451
5-fluoro-3-(4-methoxyphenyl)-1-(2-phenylmethoxyethyl)-8-propoxyquinolin-4-one
CID 151128827

Frequently Asked Questions

What is the IUPAC name of ditert-butyl [5-fluoro-3-(2-methyl-1,5-dihydropyrazol-4-yl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate?
The IUPAC name of ditert-butyl [5-fluoro-3-(2-methyl-1,5-dihydropyrazol-4-yl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate (CID 91344744) is ditert-butyl [5-fluoro-3-(2-methyl-1,5-dihydropyrazol-4-yl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate.
What is the SMILES notation for ditert-butyl [5-fluoro-3-(2-methyl-1,5-dihydropyrazol-4-yl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate?
The canonical SMILES for ditert-butyl [5-fluoro-3-(2-methyl-1,5-dihydropyrazol-4-yl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate is CCCOc1ccc(F)c2c(=O)c(C3=CN(C)NC3)cn(COP(=O)(OC(C)(C)C)OC(C)(C)C)c12.
What is the InChIKey of ditert-butyl [5-fluoro-3-(2-methyl-1,5-dihydropyrazol-4-yl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate?
The InChIKey is XSOHZOLJPFTDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37FN3O6P/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/h10-11,14-15,27H,9,12-13,16H2,1-8H3.
What are the key properties of ditert-butyl [5-fluoro-3-(2-methyl-1,5-dihydropyrazol-4-yl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate?
ditert-butyl [5-fluoro-3-(2-methyl-1,5-dihydropyrazol-4-yl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate has a molecular weight of 525.56 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl [5-fluoro-3-(2-methyl-1,5-dihydropyrazol-4-yl)-4-oxo-8-propoxyquinolin-1-yl]methyl phosphate is sourced from PubChem (CID 91344744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).