(3R)-6-bromo-3-methyl-7-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-2-one

C9H6BrF3N2O2 — CID 170748077

IUPAC(3R)-6-bromo-3-methyl-7-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-2-one
SMILESC[C@H]1Oc2nc(Br)c(C(F)(F)F)cc2NC1=O
InChIInChI=1S/C9H6BrF3N2O2/c1-3-7(16)14-5-2-4(9(11,12)13)6(10)15-8(5)17-3/h2-3H,1H3,(H,14,16)/t3-/m1/s1
InChIKeyHULLFANGIFBCLY-GSVOUGTGSA-N
MW311.06 g/mol
LogP2.58
Rot. Bonds

About (3R)-6-bromo-3-methyl-7-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-2-one

(3R)-6-bromo-3-methyl-7-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-2-one (PubChem CID 170748077) has the molecular formula C9H6BrF3N2O2 and a molecular weight of 311.06 g/mol. Its IUPAC name is (3R)-6-bromo-3-methyl-7-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-2-one.

Molecular Properties

Compound Name(3R)-6-bromo-3-methyl-7-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-2-one
PubChem CID170748077
Molecular FormulaC9H6BrF3N2O2
Molecular Weight311.06 g/mol
Exact Mass309.96
IUPAC Name(3R)-6-bromo-3-methyl-7-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-2-one
SMILESC[C@H]1Oc2nc(Br)c(C(F)(F)F)cc2NC1=O
InChIInChI=1S/C9H6BrF3N2O2/c1-3-7(16)14-5-2-4(9(11,12)13)6(10)15-8(5)17-3/h2-3H,1H3,(H,14,16)/t3-/m1/s1
InChIKeyHULLFANGIFBCLY-GSVOUGTGSA-N
XLogP2.58
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.06
LogP ≤ 52.58
H-Bond Donors ≤ 51
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-3-methyl-7-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-2-one?
The IUPAC name of (3R)-6-bromo-3-methyl-7-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-2-one (CID 170748077) is (3R)-6-bromo-3-methyl-7-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-2-one.
What is the SMILES notation for (3R)-6-bromo-3-methyl-7-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-2-one?
The canonical SMILES for (3R)-6-bromo-3-methyl-7-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-2-one is C[C@H]1Oc2nc(Br)c(C(F)(F)F)cc2NC1=O.
What is the InChIKey of (3R)-6-bromo-3-methyl-7-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-2-one?
The InChIKey is HULLFANGIFBCLY-GSVOUGTGSA-N. The full InChI is InChI=1S/C9H6BrF3N2O2/c1-3-7(16)14-5-2-4(9(11,12)13)6(10)15-8(5)17-3/h2-3H,1H3,(H,14,16)/t3-/m1/s1.
What are the key properties of (3R)-6-bromo-3-methyl-7-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-2-one?
(3R)-6-bromo-3-methyl-7-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-2-one has a molecular weight of 311.06 g/mol, XLogP of 2.58, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-bromo-3-methyl-7-(trifluoromethyl)-1H-pyrido[2,3-b][1,4]oxazin-2-one is sourced from PubChem (CID 170748077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).