1-(9-bromo-6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one

C14H15BrF3NO2 — CID 135382454

IUPAC1-(9-bromo-6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one
SMILESCC(C)(C(=O)N1CCOc2c(Br)ccc(F)c2C1)C(F)F
InChIInChI=1S/C14H15BrF3NO2/c1-14(2,12(17)18)13(20)19-5-6-21-11-8(7-19)10(16)4-3-9(11)15/h3-4,12H,5-7H2,1-2H3
InChIKeyFCOSZUKPJSBFMM-UHFFFAOYSA-N
MW366.18 g/mol
LogP3.60
Rot. Bonds2

About 1-(9-bromo-6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one

1-(9-bromo-6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one (PubChem CID 135382454) has the molecular formula C14H15BrF3NO2 and a molecular weight of 366.18 g/mol. Its IUPAC name is 1-(9-bromo-6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(9-bromo-6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one
PubChem CID135382454
Molecular FormulaC14H15BrF3NO2
Molecular Weight366.18 g/mol
Exact Mass365.02
IUPAC Name1-(9-bromo-6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one
SMILESCC(C)(C(=O)N1CCOc2c(Br)ccc(F)c2C1)C(F)F
InChIInChI=1S/C14H15BrF3NO2/c1-14(2,12(17)18)13(20)19-5-6-21-11-8(7-19)10(16)4-3-9(11)15/h3-4,12H,5-7H2,1-2H3
InChIKeyFCOSZUKPJSBFMM-UHFFFAOYSA-N
XLogP3.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.18
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(9-bromo-6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(9-bromo-6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one (CID 135382454) is 1-(9-bromo-6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(9-bromo-6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(9-bromo-6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one is CC(C)(C(=O)N1CCOc2c(Br)ccc(F)c2C1)C(F)F.
What is the InChIKey of 1-(9-bromo-6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one?
The InChIKey is FCOSZUKPJSBFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3NO2/c1-14(2,12(17)18)13(20)19-5-6-21-11-8(7-19)10(16)4-3-9(11)15/h3-4,12H,5-7H2,1-2H3.
What are the key properties of 1-(9-bromo-6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one?
1-(9-bromo-6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one has a molecular weight of 366.18 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-bromo-6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one is sourced from PubChem (CID 135382454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).