1-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one

C13H14F4N2O3 — CID 91652693

IUPAC1-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one
SMILESO=C(CCOCC(F)(F)C(F)F)N1CCOc2ccncc21
InChIInChI=1S/C13H14F4N2O3/c14-12(15)13(16,17)8-21-5-2-11(20)19-4-6-22-10-1-3-18-7-9(10)19/h1,3,7,12H,2,4-6,8H2
InChIKeyGHAWYYHOPJNMJF-UHFFFAOYSA-N
MW322.26 g/mol
LogP2.11
Rot. Bonds6

About 1-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one

1-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one (PubChem CID 91652693) has the molecular formula C13H14F4N2O3 and a molecular weight of 322.26 g/mol. Its IUPAC name is 1-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one
PubChem CID91652693
Molecular FormulaC13H14F4N2O3
Molecular Weight322.26 g/mol
Exact Mass322.09
IUPAC Name1-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one
SMILESO=C(CCOCC(F)(F)C(F)F)N1CCOc2ccncc21
InChIInChI=1S/C13H14F4N2O3/c14-12(15)13(16,17)8-21-5-2-11(20)19-4-6-22-10-1-3-18-7-9(10)19/h1,3,7,12H,2,4-6,8H2
InChIKeyGHAWYYHOPJNMJF-UHFFFAOYSA-N
XLogP2.11
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-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

2H,3H,4H-pyrido[4,3-b][1,4]oxazin-3-one
CID 14479900
2H,3H,4H-pyrido[4,3-b][1,4]oxazine
CID 21885950
2-methyl-2H,3H,4H-pyrido[4,3-b][1,4]oxazin-3-one
CID 141774201
2-methyl-2H,3H,4H-pyrido[4,3-b][1,4]oxazine hydrochloride
CID 146155437
1-(2,3-Dihydropyrido[2,3-b][1,4]oxazin-1-yl)prop-2-en-1-one (precursor)
CID 165111570
2-(Cyclohexen-1-yl)-1-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)ethanone
CID 71976705
1-(2,3-Dihydropyrido[4,3-b][1,4]oxazin-4-yl)-2-(2,2,2-trifluoroethylsulfanyl)ethanone
CID 97106849
1-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)-3-[(2R)-oxan-2-yl]propan-1-one
CID 164637339
4-(2,2-Difluoroethoxy)pyridin-3-amine
CID 78992164
4-(2,2-Difluoropropoxy)pyridin-3-amine
CID 90209554
7-(trifluoromethyl)-4H-pyrido[4,3-b][1,4]oxazin-3-one
CID 126645215
1-(2,2,2-Trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one
CID 140226128

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one?
The IUPAC name of 1-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one (CID 91652693) is 1-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one.
What is the SMILES notation for 1-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one?
The canonical SMILES for 1-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one is O=C(CCOCC(F)(F)C(F)F)N1CCOc2ccncc21.
What is the InChIKey of 1-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one?
The InChIKey is GHAWYYHOPJNMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N2O3/c14-12(15)13(16,17)8-21-5-2-11(20)19-4-6-22-10-1-3-18-7-9(10)19/h1,3,7,12H,2,4-6,8H2.
What are the key properties of 1-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one?
1-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one has a molecular weight of 322.26 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)-3-(2,2,3,3-tetrafluoropropoxy)propan-1-one is sourced from PubChem (CID 91652693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).