7-[2-(3-fluorooxetan-3-yl)ethynyl]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one

C14H13FN2O3 — CID 166780361

IUPAC7-[2-(3-fluorooxetan-3-yl)ethynyl]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one
SMILESCN1C(=O)CCOc2ccc(C#CC3(F)COC3)nc21
InChIInChI=1S/C14H13FN2O3/c1-17-12(18)5-7-20-11-3-2-10(16-13(11)17)4-6-14(15)8-19-9-14/h2-3H,5,7-9H2,1H3
InChIKeyYOEZVCIRGUKTSU-UHFFFAOYSA-N
MW276.27 g/mol
LogP0.92
Rot. Bonds

About 7-[2-(3-fluorooxetan-3-yl)ethynyl]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one

7-[2-(3-fluorooxetan-3-yl)ethynyl]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one (PubChem CID 166780361) has the molecular formula C14H13FN2O3 and a molecular weight of 276.27 g/mol. Its IUPAC name is 7-[2-(3-fluorooxetan-3-yl)ethynyl]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one.

Molecular Properties

Compound Name7-[2-(3-fluorooxetan-3-yl)ethynyl]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one
PubChem CID166780361
Molecular FormulaC14H13FN2O3
Molecular Weight276.27 g/mol
Exact Mass276.09
IUPAC Name7-[2-(3-fluorooxetan-3-yl)ethynyl]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one
SMILESCN1C(=O)CCOc2ccc(C#CC3(F)COC3)nc21
InChIInChI=1S/C14H13FN2O3/c1-17-12(18)5-7-20-11-3-2-10(16-13(11)17)4-6-14(15)8-19-9-14/h2-3H,5,7-9H2,1H3
InChIKeyYOEZVCIRGUKTSU-UHFFFAOYSA-N
XLogP0.92
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(3-fluorooxetan-3-yl)ethynyl]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one?
The IUPAC name of 7-[2-(3-fluorooxetan-3-yl)ethynyl]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one (CID 166780361) is 7-[2-(3-fluorooxetan-3-yl)ethynyl]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one.
What is the SMILES notation for 7-[2-(3-fluorooxetan-3-yl)ethynyl]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one?
The canonical SMILES for 7-[2-(3-fluorooxetan-3-yl)ethynyl]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one is CN1C(=O)CCOc2ccc(C#CC3(F)COC3)nc21.
What is the InChIKey of 7-[2-(3-fluorooxetan-3-yl)ethynyl]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one?
The InChIKey is YOEZVCIRGUKTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3/c1-17-12(18)5-7-20-11-3-2-10(16-13(11)17)4-6-14(15)8-19-9-14/h2-3H,5,7-9H2,1H3.
What are the key properties of 7-[2-(3-fluorooxetan-3-yl)ethynyl]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one?
7-[2-(3-fluorooxetan-3-yl)ethynyl]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one has a molecular weight of 276.27 g/mol, XLogP of 0.92, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3-fluorooxetan-3-yl)ethynyl]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one is sourced from PubChem (CID 166780361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).