6-bromo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one

C10H6BrF5N2O2 — CID 164588980

IUPAC6-bromo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
SMILESO=C1OCc2cc(Br)ncc2N1CC(F)(F)C(F)(F)F
InChIInChI=1S/C10H6BrF5N2O2/c11-7-1-5-3-20-8(19)18(6(5)2-17-7)4-9(12,13)10(14,15)16/h1-2H,3-4H2
InChIKeyJHYJGEHZPZTVGA-UHFFFAOYSA-N
MW361.06 g/mol
LogP3.50
Rot. Bonds2

About 6-bromo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one

6-bromo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one (PubChem CID 164588980) has the molecular formula C10H6BrF5N2O2 and a molecular weight of 361.06 g/mol. Its IUPAC name is 6-bromo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name6-bromo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
PubChem CID164588980
Molecular FormulaC10H6BrF5N2O2
Molecular Weight361.06 g/mol
Exact Mass359.95
IUPAC Name6-bromo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
SMILESO=C1OCc2cc(Br)ncc2N1CC(F)(F)C(F)(F)F
InChIInChI=1S/C10H6BrF5N2O2/c11-7-1-5-3-20-8(19)18(6(5)2-17-7)4-9(12,13)10(14,15)16/h1-2H,3-4H2
InChIKeyJHYJGEHZPZTVGA-UHFFFAOYSA-N
XLogP3.50
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.06
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-bromo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 140738782
CID 140738782
CID 164588981
CID 164588981
CID 175479444
CID 175479444
CID 177076205
CID 177076205
CID 15925991
CID 15925991
CID 15925992
CID 15925992
CID 86249613
CID 86249613
CID 168187535
CID 168187535
CID 176910719
CID 176910719
CID 13153619
CID 13153619
CID 71629941
CID 71629941
CID 165932770
CID 165932770

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one?
The IUPAC name of 6-bromo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one (CID 164588980) is 6-bromo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one.
What is the SMILES notation for 6-bromo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one?
The canonical SMILES for 6-bromo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one is O=C1OCc2cc(Br)ncc2N1CC(F)(F)C(F)(F)F.
What is the InChIKey of 6-bromo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one?
The InChIKey is JHYJGEHZPZTVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF5N2O2/c11-7-1-5-3-20-8(19)18(6(5)2-17-7)4-9(12,13)10(14,15)16/h1-2H,3-4H2.
What are the key properties of 6-bromo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one?
6-bromo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one has a molecular weight of 361.06 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one is sourced from PubChem (CID 164588980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).