[(4R)-2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]boronic acid

C8H6BF3N2O4 — CID 178042182

IUPAC[(4R)-2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]boronic acid
SMILESO=C1Nc2nccc(B(O)O)c2[C@H](C(F)(F)F)O1
InChIInChI=1S/C8H6BF3N2O4/c10-8(11,12)5-4-3(9(16)17)1-2-13-6(4)14-7(15)18-5/h1-2,5,16-17H,(H,13,14,15)/t5-/m1/s1
InChIKeyXETTYGMYRZTXSW-RXMQYKEDSA-N
MW261.95 g/mol
LogP-0.07
Rot. Bonds1

About [(4R)-2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]boronic acid

[(4R)-2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]boronic acid (PubChem CID 178042182) has the molecular formula C8H6BF3N2O4 and a molecular weight of 261.95 g/mol. Its IUPAC name is [(4R)-2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]boronic acid.

Molecular Properties

Compound Name[(4R)-2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]boronic acid
PubChem CID178042182
Molecular FormulaC8H6BF3N2O4
Molecular Weight261.95 g/mol
Exact Mass262.04
IUPAC Name[(4R)-2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]boronic acid
SMILESO=C1Nc2nccc(B(O)O)c2[C@H](C(F)(F)F)O1
InChIInChI=1S/C8H6BF3N2O4/c10-8(11,12)5-4-3(9(16)17)1-2-13-6(4)14-7(15)18-5/h1-2,5,16-17H,(H,13,14,15)/t5-/m1/s1
InChIKeyXETTYGMYRZTXSW-RXMQYKEDSA-N
XLogP-0.07
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.95
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-(1-fluoro-1-phosphanylpropyl)-5-methyl-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178041947
(4R)-5-[4-methyl-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178041608
5-[6-heptan-3-yl-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178041801
(4R)-5-[6-(4-methylpiperidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178041420
(4R)-5-[4-(2-fluoropropan-2-yl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178042408
5-[4-(1,1-difluoroethyl)-6-(3-methylpiperazin-1-yl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178041601
difluoromethane;5-[6-heptan-3-yl-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178041800
(4R)-5-[4-(difluoromethyl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178042084
tert-butyl 4-fluoro-4-[[5-methyl-3-[2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 178043073
3-(fluoromethyl)heptane;4-(trifluoromethyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178042255
(4S)-5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041724
(4R)-5-chloro-4-(1,1-difluoroethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178042129

Frequently Asked Questions

What is the IUPAC name of [(4R)-2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]boronic acid?
The IUPAC name of [(4R)-2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]boronic acid (CID 178042182) is [(4R)-2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]boronic acid.
What is the SMILES notation for [(4R)-2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]boronic acid?
The canonical SMILES for [(4R)-2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]boronic acid is O=C1Nc2nccc(B(O)O)c2[C@H](C(F)(F)F)O1.
What is the InChIKey of [(4R)-2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]boronic acid?
The InChIKey is XETTYGMYRZTXSW-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H6BF3N2O4/c10-8(11,12)5-4-3(9(16)17)1-2-13-6(4)14-7(15)18-5/h1-2,5,16-17H,(H,13,14,15)/t5-/m1/s1.
What are the key properties of [(4R)-2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]boronic acid?
[(4R)-2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]boronic acid has a molecular weight of 261.95 g/mol, XLogP of -0.07, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2-oxo-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-5-yl]boronic acid is sourced from PubChem (CID 178042182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).