3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-2,2-dimethylpropan-1-one

C13H15F3N2O2 — CID 142475859

IUPAC3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C(=O)N1CCOc2c(F)cncc2C1)C(F)F
InChIInChI=1S/C13H15F3N2O2/c1-13(2,11(15)16)12(19)18-3-4-20-10-8(7-18)5-17-6-9(10)14/h5-6,11H,3-4,7H2,1-2H3
InChIKeyJOTDKSLZAHQPAW-UHFFFAOYSA-N
MW288.27 g/mol
LogP2.23
Rot. Bonds2

About 3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-2,2-dimethylpropan-1-one

3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-2,2-dimethylpropan-1-one (PubChem CID 142475859) has the molecular formula C13H15F3N2O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is 3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-2,2-dimethylpropan-1-one
PubChem CID142475859
Molecular FormulaC13H15F3N2O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC Name3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C(=O)N1CCOc2c(F)cncc2C1)C(F)F
InChIInChI=1S/C13H15F3N2O2/c1-13(2,11(15)16)12(19)18-3-4-20-10-8(7-18)5-17-6-9(10)14/h5-6,11H,3-4,7H2,1-2H3
InChIKeyJOTDKSLZAHQPAW-UHFFFAOYSA-N
XLogP2.23
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-2,2-dimethylpropan-1-one (CID 142475859) is 3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-2,2-dimethylpropan-1-one is CC(C)(C(=O)N1CCOc2c(F)cncc2C1)C(F)F.
What is the InChIKey of 3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-2,2-dimethylpropan-1-one?
The InChIKey is JOTDKSLZAHQPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2/c1-13(2,11(15)16)12(19)18-3-4-20-10-8(7-18)5-17-6-9(10)14/h5-6,11H,3-4,7H2,1-2H3.
What are the key properties of 3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-2,2-dimethylpropan-1-one?
3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-2,2-dimethylpropan-1-one has a molecular weight of 288.27 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 142475859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).