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

C17H15F2NO2 — CID 24956731

IUPAC7-(3,5-difluorophenyl)-5,5-dimethyl-1H-4,1-benzoxazepin-2-one
SMILESCC1(C)OCC(=O)Nc2ccc(-c3cc(F)cc(F)c3)cc21
InChIInChI=1S/C17H15F2NO2/c1-17(2)14-7-10(11-5-12(18)8-13(19)6-11)3-4-15(14)20-16(21)9-22-17/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyKHZQNRIQWQFAPR-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.84
Rot. Bonds1

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

7-(3,5-difluorophenyl)-5,5-dimethyl-1H-4,1-benzoxazepin-2-one (PubChem CID 24956731) has the molecular formula C17H15F2NO2 and a molecular weight of 303.31 g/mol. Its IUPAC name is 7-(3,5-difluorophenyl)-5,5-dimethyl-1H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name7-(3,5-difluorophenyl)-5,5-dimethyl-1H-4,1-benzoxazepin-2-one
PubChem CID24956731
Molecular FormulaC17H15F2NO2
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name7-(3,5-difluorophenyl)-5,5-dimethyl-1H-4,1-benzoxazepin-2-one
SMILESCC1(C)OCC(=O)Nc2ccc(-c3cc(F)cc(F)c3)cc21
InChIInChI=1S/C17H15F2NO2/c1-17(2)14-7-10(11-5-12(18)8-13(19)6-11)3-4-15(14)20-16(21)9-22-17/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyKHZQNRIQWQFAPR-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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Related Compounds

(3S,5S)-5-(2-cyclopropylethynyl)-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
CID 486699
(3S,5S)-5-(2-cyclopropylethynyl)-3-ethyl-7-fluoro-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
CID 486700
(3S,5S)-5-[(E)-2-cyclopropylvinyl]-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
CID 5327779
(3S,5S)-5-[(E)-2-cyclopropylvinyl]-3-ethyl-7-fluoro-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
CID 5327780
(3S,5S)-5-(2-cyclopropylethynyl)-6,7-difluoro-3-methyl-5-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepin-2-one
CID 5327781
(3S,5S)-5-[(E)-2-cyclopropylethenyl]-6,7-difluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
CID 5327782
(3R,5S)-5-(2-cyclopropylethynyl)-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
CID 486697
(3R,5S)-5-(2-cyclopropylethynyl)-3-ethyl-7-fluoro-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
CID 486698
3-(5,5-Dimethyl-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-7-yl)-5-fluorobenzonitrile
CID 11232136
7-(4-Fluorophenyl)-5,5-dimethyl-1,5-dihydro-4,1-benzoxazepin-2(H)-one
CID 24956011
7-(2-Fluorophenyl)-5,5-dimethyl-1,5-dihydro-4,1-benzoxazepin-2(H)-one
CID 24956012
7-(3,4-difluorophenyl)-5,5-dimethyl-1H-4,1-benzoxazepin-2-one
CID 24956013

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-difluorophenyl)-5,5-dimethyl-1H-4,1-benzoxazepin-2-one?
The IUPAC name of 7-(3,5-difluorophenyl)-5,5-dimethyl-1H-4,1-benzoxazepin-2-one (CID 24956731) is 7-(3,5-difluorophenyl)-5,5-dimethyl-1H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 7-(3,5-difluorophenyl)-5,5-dimethyl-1H-4,1-benzoxazepin-2-one?
The canonical SMILES for 7-(3,5-difluorophenyl)-5,5-dimethyl-1H-4,1-benzoxazepin-2-one is CC1(C)OCC(=O)Nc2ccc(-c3cc(F)cc(F)c3)cc21.
What is the InChIKey of 7-(3,5-difluorophenyl)-5,5-dimethyl-1H-4,1-benzoxazepin-2-one?
The InChIKey is KHZQNRIQWQFAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO2/c1-17(2)14-7-10(11-5-12(18)8-13(19)6-11)3-4-15(14)20-16(21)9-22-17/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of 7-(3,5-difluorophenyl)-5,5-dimethyl-1H-4,1-benzoxazepin-2-one?
7-(3,5-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-(3,5-difluorophenyl)-5,5-dimethyl-1H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 24956731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).