7-(3,4-difluorophenyl)-5,5-dimethyl-1H-4,1-benzoxazepin-2-one

C17H15F2NO2 — CID 24956013

IUPAC7-(3,4-difluorophenyl)-5,5-dimethyl-1H-4,1-benzoxazepin-2-one
SMILESCC1(C)OCC(=O)Nc2ccc(-c3ccc(F)c(F)c3)cc21
InChIInChI=1S/C17H15F2NO2/c1-17(2)12-7-10(11-3-5-13(18)14(19)8-11)4-6-15(12)20-16(21)9-22-17/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyCNILOORZJMPYQB-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.84
Rot. Bonds1

About 7-(3,4-difluorophenyl)-5,5-dimethyl-1H-4,1-benzoxazepin-2-one

7-(3,4-difluorophenyl)-5,5-dimethyl-1H-4,1-benzoxazepin-2-one (PubChem CID 24956013) has the molecular formula C17H15F2NO2 and a molecular weight of 303.31 g/mol. Its IUPAC name is 7-(3,4-difluorophenyl)-5,5-dimethyl-1H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name7-(3,4-difluorophenyl)-5,5-dimethyl-1H-4,1-benzoxazepin-2-one
PubChem CID24956013
Molecular FormulaC17H15F2NO2
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name7-(3,4-difluorophenyl)-5,5-dimethyl-1H-4,1-benzoxazepin-2-one
SMILESCC1(C)OCC(=O)Nc2ccc(-c3ccc(F)c(F)c3)cc21
InChIInChI=1S/C17H15F2NO2/c1-17(2)12-7-10(11-3-5-13(18)14(19)8-11)4-6-15(12)20-16(21)9-22-17/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyCNILOORZJMPYQB-UHFFFAOYSA-N
XLogP3.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-difluorophenyl)-5,5-dimethyl-1H-4,1-benzoxazepin-2-one?
The IUPAC name of 7-(3,4-difluorophenyl)-5,5-dimethyl-1H-4,1-benzoxazepin-2-one (CID 24956013) is 7-(3,4-difluorophenyl)-5,5-dimethyl-1H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 7-(3,4-difluorophenyl)-5,5-dimethyl-1H-4,1-benzoxazepin-2-one?
The canonical SMILES for 7-(3,4-difluorophenyl)-5,5-dimethyl-1H-4,1-benzoxazepin-2-one is CC1(C)OCC(=O)Nc2ccc(-c3ccc(F)c(F)c3)cc21.
What is the InChIKey of 7-(3,4-difluorophenyl)-5,5-dimethyl-1H-4,1-benzoxazepin-2-one?
The InChIKey is CNILOORZJMPYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO2/c1-17(2)12-7-10(11-3-5-13(18)14(19)8-11)4-6-15(12)20-16(21)9-22-17/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of 7-(3,4-difluorophenyl)-5,5-dimethyl-1H-4,1-benzoxazepin-2-one?
7-(3,4-difluorophenyl)-5,5-dimethyl-1H-4,1-benzoxazepin-2-one has a molecular weight of 303.31 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-difluorophenyl)-5,5-dimethyl-1H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 24956013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).