6-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one

C10H8BrF3N2O2 — CID 139404711

IUPAC6-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one
SMILESCC1Oc2nc(Br)ccc2N(CC(F)(F)F)C1=O
InChIInChI=1S/C10H8BrF3N2O2/c1-5-9(17)16(4-10(12,13)14)6-2-3-7(11)15-8(6)18-5/h2-3,5H,4H2,1H3
InChIKeyRDEHEOVEKDHKTC-UHFFFAOYSA-N
MW325.08 g/mol
LogP2.52
Rot. Bonds1

About 6-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one

6-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one (PubChem CID 139404711) has the molecular formula C10H8BrF3N2O2 and a molecular weight of 325.08 g/mol. Its IUPAC name is 6-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one.

Molecular Properties

Compound Name6-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one
PubChem CID139404711
Molecular FormulaC10H8BrF3N2O2
Molecular Weight325.08 g/mol
Exact Mass323.97
IUPAC Name6-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one
SMILESCC1Oc2nc(Br)ccc2N(CC(F)(F)F)C1=O
InChIInChI=1S/C10H8BrF3N2O2/c1-5-9(17)16(4-10(12,13)14)6-2-3-7(11)15-8(6)18-5/h2-3,5H,4H2,1H3
InChIKeyRDEHEOVEKDHKTC-UHFFFAOYSA-N
XLogP2.52
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.08
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

US11440899, Example 14
CID 138562174
7-bromo-3,3-dimethyl-1H,2H,3H-pyrido(2,3-b)(1,4)oxazin-2-one
CID 139486088
2-Butan-2-yloxy-1-(6-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)ethanone
CID 84598215
1-(2-Methoxyethyl)-3-methyl-7-(trifluoromethyl)pyrido[2,3-b][1,4]oxazin-2-one
CID 126472794
6-Bromo-1H-pyrido[2,3-b][1,4]oxazin-2(3H)-one
CID 15925989
3-Bromo-3-(N-allyl-N-trifluoroacetyl)amino-6-methoxypyridine
CID 74891219
6-bromo-1-(2-fluoroethyl)-7-phenyl-1H-pyrido[2,3-b][1,4]oxazin-2(3H)-one
CID 86683676
6-bromo-7-phenyl-1-(2,2,2-trifluoroethyl)-1H-pyrido[2,3-b][1,4]oxazin-2(3H)-one
CID 86683678
7-Fluoro-1-methylpyrido[2,3-b][1,4]oxazin-2-one
CID 138667813
(3R)-6-bromo-7-fluoro-1,3-dimethylpyrido[2,3-b][1,4]oxazin-2-one
CID 139391394
6-Bromo-7-fluoro-1,3-dimethylpyrido[2,3-b][1,4]oxazin-2-one
CID 139391396
(R)-6-Bromo-7-fluoro-3-methyl-1H-pyrido[2,3-b][1,4]oxazin-2(3H)-one
CID 139394002

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one?
The IUPAC name of 6-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one (CID 139404711) is 6-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one.
What is the SMILES notation for 6-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one?
The canonical SMILES for 6-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one is CC1Oc2nc(Br)ccc2N(CC(F)(F)F)C1=O.
What is the InChIKey of 6-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one?
The InChIKey is RDEHEOVEKDHKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3N2O2/c1-5-9(17)16(4-10(12,13)14)6-2-3-7(11)15-8(6)18-5/h2-3,5H,4H2,1H3.
What are the key properties of 6-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one?
6-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one has a molecular weight of 325.08 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-methyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one is sourced from PubChem (CID 139404711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).