1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one

C14H17F2NO2 — CID 142475914

IUPAC1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one
SMILESCC(C)(C(=O)N1CCOc2ccccc2C1)C(F)F
InChIInChI=1S/C14H17F2NO2/c1-14(2,12(15)16)13(18)17-7-8-19-11-6-4-3-5-10(11)9-17/h3-6,12H,7-9H2,1-2H3
InChIKeyOOMUTLGOSLZNBY-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.70
Rot. Bonds2

About 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one

1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one (PubChem CID 142475914) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one
PubChem CID142475914
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one
SMILESCC(C)(C(=O)N1CCOc2ccccc2C1)C(F)F
InChIInChI=1S/C14H17F2NO2/c1-14(2,12(15)16)13(18)17-7-8-19-11-6-4-3-5-10(11)9-17/h3-6,12H,7-9H2,1-2H3
InChIKeyOOMUTLGOSLZNBY-UHFFFAOYSA-N
XLogP2.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one (CID 142475914) is 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one is CC(C)(C(=O)N1CCOc2ccccc2C1)C(F)F.
What is the InChIKey of 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one?
The InChIKey is OOMUTLGOSLZNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-14(2,12(15)16)13(18)17-7-8-19-11-6-4-3-5-10(11)9-17/h3-6,12H,7-9H2,1-2H3.
What are the key properties of 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one?
1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one has a molecular weight of 269.29 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one is sourced from PubChem (CID 142475914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).