4-[8,10-difluoro-4-methyl-9-(trifluoromethylsulfonyloxy)-2,3,4,6-tetrahydropyrido[3,2-b]phenoxazin-1-yl]butanoic acid

C21H19F5N2O6S — CID 144894722

IUPAC4-[8,10-difluoro-4-methyl-9-(trifluoromethylsulfonyloxy)-2,3,4,6-tetrahydropyrido[3,2-b]phenoxazin-1-yl]butanoic acid
SMILESCC1CCN(CCCC(=O)O)c2cc3c(cc21)Nc1cc(F)c(OS(=O)(=O)C(F)(F)F)c(F)c1O3
InChIInChI=1S/C21H19F5N2O6S/c1-10-4-6-28(5-2-3-17(29)30)15-9-16-13(7-11(10)15)27-14-8-12(22)19(18(23)20(14)33-16)34-35(31,32)21(24,25)26/h7-10,27H,2-6H2,1H3,(H,29,30)
InChIKeyMJFJUCOVTABSLD-UHFFFAOYSA-N
MW522.45 g/mol
LogP5.22
Rot. Bonds6

About 4-[8,10-difluoro-4-methyl-9-(trifluoromethylsulfonyloxy)-2,3,4,6-tetrahydropyrido[3,2-b]phenoxazin-1-yl]butanoic acid

4-[8,10-difluoro-4-methyl-9-(trifluoromethylsulfonyloxy)-2,3,4,6-tetrahydropyrido[3,2-b]phenoxazin-1-yl]butanoic acid (PubChem CID 144894722) has the molecular formula C21H19F5N2O6S and a molecular weight of 522.45 g/mol. Its IUPAC name is 4-[8,10-difluoro-4-methyl-9-(trifluoromethylsulfonyloxy)-2,3,4,6-tetrahydropyrido[3,2-b]phenoxazin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[8,10-difluoro-4-methyl-9-(trifluoromethylsulfonyloxy)-2,3,4,6-tetrahydropyrido[3,2-b]phenoxazin-1-yl]butanoic acid
PubChem CID144894722
Molecular FormulaC21H19F5N2O6S
Molecular Weight522.45 g/mol
Exact Mass522.09
IUPAC Name4-[8,10-difluoro-4-methyl-9-(trifluoromethylsulfonyloxy)-2,3,4,6-tetrahydropyrido[3,2-b]phenoxazin-1-yl]butanoic acid
SMILESCC1CCN(CCCC(=O)O)c2cc3c(cc21)Nc1cc(F)c(OS(=O)(=O)C(F)(F)F)c(F)c1O3
InChIInChI=1S/C21H19F5N2O6S/c1-10-4-6-28(5-2-3-17(29)30)15-9-16-13(7-11(10)15)27-14-8-12(22)19(18(23)20(14)33-16)34-35(31,32)21(24,25)26/h7-10,27H,2-6H2,1H3,(H,29,30)
InChIKeyMJFJUCOVTABSLD-UHFFFAOYSA-N
XLogP5.22
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.45
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[8',10'-difluoro-2',2',4'-trimethyl-1'-(7-morpholin-4-yl-4-oxoheptyl)-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate
CID 159554659
4-[6-methyl-3-[2-methyl-1-(3-methylsulfonylpropyl)pyridin-1-ium-4-yl]-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-9-yl]butanoic acid
CID 164974995
4-(6-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)butanoic acid
CID 119994278
[8',10'-difluoro-2',2',4'-trimethyl-3-oxo-1'-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]spiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate;[5-[4-(4-diphenylphosphanylbutyl)piperidine-1-carbonyl]-2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate;methane;4-[1-[3-methyl-4-[2,4,5,7-tetrafluoro-3-oxo-6-(trifluoromethylsulfonyloxy)xanthen-9-yl]benzoyl]piperidin-4-yl]butyl-triphenylphosphanium;[2,4,5,7-tetrafluoro-6-oxo-9-[2-(4-propanoylpiperazine-1-carbonyl)phenyl]xanthen-3-yl] trifluoromethanesulfonate;chloride
CID 158880079
(2,4,6-trifluorophenyl) trifluoromethanesulfonate
CID 87155117
5-(3-carboxypropyl)-2-fluoro-4-methylbenzoic acid
CID 117352745
4-(7-methyl-13-oxa-3,17-diaza-7-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),3,5,7,9,15,21-octaen-17-yl)butanoic acid
CID 169208634
[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl] trifluoromethanesulfonate
CID 22479574
1-cyclopropyl-2-ethyl-7-fluoro-4-oxo-8-(trifluoromethylsulfonyloxy)quinoline-3-carboxylic acid
CID 87070752
[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl] trifluoromethanesulfonate
CID 20788928
4-(6-cyano-3,4-dihydro-2H-quinoxalin-1-yl)butanoic acid
CID 117031643
(2-acetyl-4,6-difluorophenyl) trifluoromethanesulfonate
CID 166482398

Frequently Asked Questions

What is the IUPAC name of 4-[8,10-difluoro-4-methyl-9-(trifluoromethylsulfonyloxy)-2,3,4,6-tetrahydropyrido[3,2-b]phenoxazin-1-yl]butanoic acid?
The IUPAC name of 4-[8,10-difluoro-4-methyl-9-(trifluoromethylsulfonyloxy)-2,3,4,6-tetrahydropyrido[3,2-b]phenoxazin-1-yl]butanoic acid (CID 144894722) is 4-[8,10-difluoro-4-methyl-9-(trifluoromethylsulfonyloxy)-2,3,4,6-tetrahydropyrido[3,2-b]phenoxazin-1-yl]butanoic acid.
What is the SMILES notation for 4-[8,10-difluoro-4-methyl-9-(trifluoromethylsulfonyloxy)-2,3,4,6-tetrahydropyrido[3,2-b]phenoxazin-1-yl]butanoic acid?
The canonical SMILES for 4-[8,10-difluoro-4-methyl-9-(trifluoromethylsulfonyloxy)-2,3,4,6-tetrahydropyrido[3,2-b]phenoxazin-1-yl]butanoic acid is CC1CCN(CCCC(=O)O)c2cc3c(cc21)Nc1cc(F)c(OS(=O)(=O)C(F)(F)F)c(F)c1O3.
What is the InChIKey of 4-[8,10-difluoro-4-methyl-9-(trifluoromethylsulfonyloxy)-2,3,4,6-tetrahydropyrido[3,2-b]phenoxazin-1-yl]butanoic acid?
The InChIKey is MJFJUCOVTABSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N2O6S/c1-10-4-6-28(5-2-3-17(29)30)15-9-16-13(7-11(10)15)27-14-8-12(22)19(18(23)20(14)33-16)34-35(31,32)21(24,25)26/h7-10,27H,2-6H2,1H3,(H,29,30).
What are the key properties of 4-[8,10-difluoro-4-methyl-9-(trifluoromethylsulfonyloxy)-2,3,4,6-tetrahydropyrido[3,2-b]phenoxazin-1-yl]butanoic acid?
4-[8,10-difluoro-4-methyl-9-(trifluoromethylsulfonyloxy)-2,3,4,6-tetrahydropyrido[3,2-b]phenoxazin-1-yl]butanoic acid has a molecular weight of 522.45 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8,10-difluoro-4-methyl-9-(trifluoromethylsulfonyloxy)-2,3,4,6-tetrahydropyrido[3,2-b]phenoxazin-1-yl]butanoic acid is sourced from PubChem (CID 144894722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).