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

C10H6BrF5N2O2 — CID 175479444

IUPAC6-bromo-1-(1,2,2,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
SMILESO=C1OCc2cc(Br)ncc2N1C(F)C(F)(F)C(F)F
InChIInChI=1S/C10H6BrF5N2O2/c11-6-1-4-3-20-9(19)18(5(4)2-17-6)8(14)10(15,16)7(12)13/h1-2,7-8H,3H2
InChIKeyFBTJMRDEZAUFNW-UHFFFAOYSA-N
MW361.06 g/mol
LogP3.50
Rot. Bonds3

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

6-bromo-1-(1,2,2,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one (PubChem CID 175479444) has the molecular formula C10H6BrF5N2O2 and a molecular weight of 361.06 g/mol. Its IUPAC name is 6-bromo-1-(1,2,2,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name6-bromo-1-(1,2,2,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
PubChem CID175479444
Molecular FormulaC10H6BrF5N2O2
Molecular Weight361.06 g/mol
Exact Mass359.95
IUPAC Name6-bromo-1-(1,2,2,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
SMILESO=C1OCc2cc(Br)ncc2N1C(F)C(F)(F)C(F)F
InChIInChI=1S/C10H6BrF5N2O2/c11-6-1-4-3-20-9(19)18(5(4)2-17-6)8(14)10(15,16)7(12)13/h1-2,7-8H,3H2
InChIKeyFBTJMRDEZAUFNW-UHFFFAOYSA-N
XLogP3.50
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 6-bromo-1-(1,2,2,3,3-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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(1,2,2,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one?
The IUPAC name of 6-bromo-1-(1,2,2,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one (CID 175479444) is 6-bromo-1-(1,2,2,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one.
What is the SMILES notation for 6-bromo-1-(1,2,2,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one?
The canonical SMILES for 6-bromo-1-(1,2,2,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one is O=C1OCc2cc(Br)ncc2N1C(F)C(F)(F)C(F)F.
What is the InChIKey of 6-bromo-1-(1,2,2,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one?
The InChIKey is FBTJMRDEZAUFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF5N2O2/c11-6-1-4-3-20-9(19)18(5(4)2-17-6)8(14)10(15,16)7(12)13/h1-2,7-8H,3H2.
What are the key properties of 6-bromo-1-(1,2,2,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one?
6-bromo-1-(1,2,2,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one has a molecular weight of 361.06 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(1,2,2,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one is sourced from PubChem (CID 175479444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).