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

C13H16F2N2O2 — CID 142476068

IUPAC1-(3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one
SMILESCC(C)(C(=O)N1CCOc2ncccc2C1)C(F)F
InChIInChI=1S/C13H16F2N2O2/c1-13(2,11(14)15)12(18)17-6-7-19-10-9(8-17)4-3-5-16-10/h3-5,11H,6-8H2,1-2H3
InChIKeyYMOFGMQKWFSVNS-UHFFFAOYSA-N
MW270.28 g/mol
LogP2.09
Rot. Bonds2

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

1-(3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one (PubChem CID 142476068) has the molecular formula C13H16F2N2O2 and a molecular weight of 270.28 g/mol. Its IUPAC name is 1-(3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one
PubChem CID142476068
Molecular FormulaC13H16F2N2O2
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name1-(3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one
SMILESCC(C)(C(=O)N1CCOc2ncccc2C1)C(F)F
InChIInChI=1S/C13H16F2N2O2/c1-13(2,11(14)15)12(18)17-6-7-19-10-9(8-17)4-3-5-16-10/h3-5,11H,6-8H2,1-2H3
InChIKeyYMOFGMQKWFSVNS-UHFFFAOYSA-N
XLogP2.09
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one (CID 142476068) is 1-(3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one is CC(C)(C(=O)N1CCOc2ncccc2C1)C(F)F.
What is the InChIKey of 1-(3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one?
The InChIKey is YMOFGMQKWFSVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2/c1-13(2,11(14)15)12(18)17-6-7-19-10-9(8-17)4-3-5-16-10/h3-5,11H,6-8H2,1-2H3.
What are the key properties of 1-(3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one?
1-(3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one has a molecular weight of 270.28 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one is sourced from PubChem (CID 142476068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).