3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one

C15H18F3NO2 — CID 142475973

IUPAC3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one
SMILESCC(F)(F)C(C)(C)C(=O)N1CCOc2c(F)cccc2C1
InChIInChI=1S/C15H18F3NO2/c1-14(2,15(3,17)18)13(20)19-7-8-21-12-10(9-19)5-4-6-11(12)16/h4-6H,7-9H2,1-3H3
InChIKeyFWAPRRYLRDWHMW-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.23
Rot. Bonds2

About 3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one

3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one (PubChem CID 142475973) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one
PubChem CID142475973
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one
SMILESCC(F)(F)C(C)(C)C(=O)N1CCOc2c(F)cccc2C1
InChIInChI=1S/C15H18F3NO2/c1-14(2,15(3,17)18)13(20)19-7-8-21-12-10(9-19)5-4-6-11(12)16/h4-6H,7-9H2,1-3H3
InChIKeyFWAPRRYLRDWHMW-UHFFFAOYSA-N
XLogP3.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one with MolForge

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Related Compounds

1-((2S,5S)-2,3-dihydro-2,5-methanobenzo[f][1,4]oxaze-pin-4(5H)-yl)-3,3-difluoro-2,2-dimethylpropan-1-one
CID 166099871
US11203600, Example 2
CID 135382454
US11203600, Example 37
CID 142475864
US11203600, Example 33
CID 142475885
US11203600, Example 7
CID 142475914
US11203600, Example 21
CID 142475941
US11203600, Example 23
CID 142475954
US11203600, Example 20
CID 142475967
US11203600, Example 22
CID 142476000
US11203600, Example 13
CID 142476014
US11203600, Example 14
CID 142476016
US11203600, Example 68
CID 142476021

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one?
The IUPAC name of 3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one (CID 142475973) is 3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one.
What is the SMILES notation for 3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one?
The canonical SMILES for 3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one is CC(F)(F)C(C)(C)C(=O)N1CCOc2c(F)cccc2C1.
What is the InChIKey of 3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one?
The InChIKey is FWAPRRYLRDWHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-14(2,15(3,17)18)13(20)19-7-8-21-12-10(9-19)5-4-6-11(12)16/h4-6H,7-9H2,1-3H3.
What are the key properties of 3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one?
3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one has a molecular weight of 301.31 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-(9-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one is sourced from PubChem (CID 142475973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).