2-[(4S,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone

C19H15BrF4N2O2 — CID 90380066

About 2-[(4S,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone

2-[(4S,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone (PubChem CID 90380066) has the molecular formula C19H15BrF4N2O2 and a molecular weight of 459.24 g/mol. Its IUPAC name is 2-[(4S,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone.

Molecular Properties

• Compound Name: 2-[(4S,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone
• PubChem CID: 90380066
• Molecular Formula: C19H15BrF4N2O2
• Molecular Weight: 459.24 g/mol
• Exact Mass: 458.03
• IUPAC Name: 2-[(4S,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone
• SMILES: C[C@@]1(c2nc(Br)ccc2F)C[C@@H](C(F)(F)F)OC(CC(=O)c2ccccc2)=N1
• InChI: InChI=1S/C19H15BrF4N2O2/c1-18(17-12(21)7-8-15(20)25-17)10-14(19(22,23)24)28-16(26-18)9-13(27)11-5-3-2-4-6-11/h2-8,14H,9-10H2,1H3/t14-,18-/m0/s1
• InChIKey: TYSOYFCBDRMVNF-KSSFIOAISA-N
• XLogP: 5.22
• TPSA: 51.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.24
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone?

The IUPAC name of 2-[(4S,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone (CID 90380066) is 2-[(4S,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone.

What is the SMILES notation for 2-[(4S,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone?

The canonical SMILES for 2-[(4S,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone is C[C@@]1(c2nc(Br)ccc2F)C[C@@H](C(F)(F)F)OC(CC(=O)c2ccccc2)=N1.

What is the InChIKey of 2-[(4S,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone?

The InChIKey is TYSOYFCBDRMVNF-KSSFIOAISA-N. The full InChI is InChI=1S/C19H15BrF4N2O2/c1-18(17-12(21)7-8-15(20)25-17)10-14(19(22,23)24)28-16(26-18)9-13(27)11-5-3-2-4-6-11/h2-8,14H,9-10H2,1H3/t14-,18-/m0/s1.

What are the key properties of 2-[(4S,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone?

2-[(4S,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone has a molecular weight of 459.24 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,6S)-4-(6-bromo-3-fluoro-2-pyridinyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone is sourced from PubChem (CID 90380066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).