(3R)-6-bromo-7-fluoro-1,3-dimethylpyrido[2,3-b][1,4]oxazin-2-one

C9H8BrFN2O2 — CID 139391394

IUPAC(3R)-6-bromo-7-fluoro-1,3-dimethylpyrido[2,3-b][1,4]oxazin-2-one
SMILESC[C@H]1Oc2nc(Br)c(F)cc2N(C)C1=O
InChIInChI=1S/C9H8BrFN2O2/c1-4-9(14)13(2)6-3-5(11)7(10)12-8(6)15-4/h3-4H,1-2H3/t4-/m1/s1
InChIKeyBUTYQJSOZIEHFY-SCSAIBSYSA-N
MW275.08 g/mol
LogP1.73
Rot. Bonds

About (3R)-6-bromo-7-fluoro-1,3-dimethylpyrido[2,3-b][1,4]oxazin-2-one

(3R)-6-bromo-7-fluoro-1,3-dimethylpyrido[2,3-b][1,4]oxazin-2-one (PubChem CID 139391394) has the molecular formula C9H8BrFN2O2 and a molecular weight of 275.08 g/mol. Its IUPAC name is (3R)-6-bromo-7-fluoro-1,3-dimethylpyrido[2,3-b][1,4]oxazin-2-one.

Molecular Properties

Compound Name(3R)-6-bromo-7-fluoro-1,3-dimethylpyrido[2,3-b][1,4]oxazin-2-one
PubChem CID139391394
Molecular FormulaC9H8BrFN2O2
Molecular Weight275.08 g/mol
Exact Mass273.98
IUPAC Name(3R)-6-bromo-7-fluoro-1,3-dimethylpyrido[2,3-b][1,4]oxazin-2-one
SMILESC[C@H]1Oc2nc(Br)c(F)cc2N(C)C1=O
InChIInChI=1S/C9H8BrFN2O2/c1-4-9(14)13(2)6-3-5(11)7(10)12-8(6)15-4/h3-4H,1-2H3/t4-/m1/s1
InChIKeyBUTYQJSOZIEHFY-SCSAIBSYSA-N
XLogP1.73
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.08
LogP ≤ 51.73
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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Frequently Asked Questions

What is the IUPAC name of (3R)-6-bromo-7-fluoro-1,3-dimethylpyrido[2,3-b][1,4]oxazin-2-one?
The IUPAC name of (3R)-6-bromo-7-fluoro-1,3-dimethylpyrido[2,3-b][1,4]oxazin-2-one (CID 139391394) is (3R)-6-bromo-7-fluoro-1,3-dimethylpyrido[2,3-b][1,4]oxazin-2-one.
What is the SMILES notation for (3R)-6-bromo-7-fluoro-1,3-dimethylpyrido[2,3-b][1,4]oxazin-2-one?
The canonical SMILES for (3R)-6-bromo-7-fluoro-1,3-dimethylpyrido[2,3-b][1,4]oxazin-2-one is C[C@H]1Oc2nc(Br)c(F)cc2N(C)C1=O.
What is the InChIKey of (3R)-6-bromo-7-fluoro-1,3-dimethylpyrido[2,3-b][1,4]oxazin-2-one?
The InChIKey is BUTYQJSOZIEHFY-SCSAIBSYSA-N. The full InChI is InChI=1S/C9H8BrFN2O2/c1-4-9(14)13(2)6-3-5(11)7(10)12-8(6)15-4/h3-4H,1-2H3/t4-/m1/s1.
What are the key properties of (3R)-6-bromo-7-fluoro-1,3-dimethylpyrido[2,3-b][1,4]oxazin-2-one?
(3R)-6-bromo-7-fluoro-1,3-dimethylpyrido[2,3-b][1,4]oxazin-2-one has a molecular weight of 275.08 g/mol, XLogP of 1.73, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-bromo-7-fluoro-1,3-dimethylpyrido[2,3-b][1,4]oxazin-2-one is sourced from PubChem (CID 139391394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).