1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one

C14H16ClF2NO2 — CID 142476086

IUPAC1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one
SMILESCC(C)(C(=O)N1CCOc2ccc(Cl)cc2C1)C(F)F
InChIInChI=1S/C14H16ClF2NO2/c1-14(2,12(16)17)13(19)18-5-6-20-11-4-3-10(15)7-9(11)8-18/h3-4,7,12H,5-6,8H2,1-2H3
InChIKeyXUKRFZFWDIDUBW-UHFFFAOYSA-N
MW303.74 g/mol
LogP3.35
Rot. Bonds2

About 1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one

1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one (PubChem CID 142476086) has the molecular formula C14H16ClF2NO2 and a molecular weight of 303.74 g/mol. Its IUPAC name is 1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one
PubChem CID142476086
Molecular FormulaC14H16ClF2NO2
Molecular Weight303.74 g/mol
Exact Mass303.08
IUPAC Name1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one
SMILESCC(C)(C(=O)N1CCOc2ccc(Cl)cc2C1)C(F)F
InChIInChI=1S/C14H16ClF2NO2/c1-14(2,12(16)17)13(19)18-5-6-20-11-4-3-10(15)7-9(11)8-18/h3-4,7,12H,5-6,8H2,1-2H3
InChIKeyXUKRFZFWDIDUBW-UHFFFAOYSA-N
XLogP3.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.74
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one (CID 142476086) is 1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one is CC(C)(C(=O)N1CCOc2ccc(Cl)cc2C1)C(F)F.
What is the InChIKey of 1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one?
The InChIKey is XUKRFZFWDIDUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF2NO2/c1-14(2,12(16)17)13(19)18-5-6-20-11-4-3-10(15)7-9(11)8-18/h3-4,7,12H,5-6,8H2,1-2H3.
What are the key properties of 1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one?
1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one has a molecular weight of 303.74 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3,3-difluoro-2,2-dimethylpropan-1-one is sourced from PubChem (CID 142476086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).