6-bromo-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one

C15H10BrF3N2O2 — CID 86683678

IUPAC6-bromo-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one
SMILESO=C1COc2nc(Br)c(-c3ccccc3)cc2N1CC(F)(F)F
InChIInChI=1S/C15H10BrF3N2O2/c16-13-10(9-4-2-1-3-5-9)6-11-14(20-13)23-7-12(22)21(11)8-15(17,18)19/h1-6H,7-8H2
InChIKeyMMKIHGUZXDDZOT-UHFFFAOYSA-N
MW387.16 g/mol
LogP3.80
Rot. Bonds2

About 6-bromo-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one

6-bromo-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one (PubChem CID 86683678) has the molecular formula C15H10BrF3N2O2 and a molecular weight of 387.16 g/mol. Its IUPAC name is 6-bromo-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one.

Molecular Properties

Compound Name6-bromo-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one
PubChem CID86683678
Molecular FormulaC15H10BrF3N2O2
Molecular Weight387.16 g/mol
Exact Mass385.99
IUPAC Name6-bromo-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one
SMILESO=C1COc2nc(Br)c(-c3ccccc3)cc2N1CC(F)(F)F
InChIInChI=1S/C15H10BrF3N2O2/c16-13-10(9-4-2-1-3-5-9)6-11-14(20-13)23-7-12(22)21(11)8-15(17,18)19/h1-6H,7-8H2
InChIKeyMMKIHGUZXDDZOT-UHFFFAOYSA-N
XLogP3.80
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.16
LogP ≤ 53.80
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 6-bromo-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one?
The IUPAC name of 6-bromo-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one (CID 86683678) is 6-bromo-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one.
What is the SMILES notation for 6-bromo-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one?
The canonical SMILES for 6-bromo-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one is O=C1COc2nc(Br)c(-c3ccccc3)cc2N1CC(F)(F)F.
What is the InChIKey of 6-bromo-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one?
The InChIKey is MMKIHGUZXDDZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF3N2O2/c16-13-10(9-4-2-1-3-5-9)6-11-14(20-13)23-7-12(22)21(11)8-15(17,18)19/h1-6H,7-8H2.
What are the key properties of 6-bromo-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one?
6-bromo-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one has a molecular weight of 387.16 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one is sourced from PubChem (CID 86683678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).