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

C15H10BrF2NO2 — CID 53152508

IUPAC7-bromo-4-(3,4-difluorophenyl)-5H-1,4-benzoxazepin-3-one
SMILESO=C1COc2ccc(Br)cc2CN1c1ccc(F)c(F)c1
InChIInChI=1S/C15H10BrF2NO2/c16-10-1-4-14-9(5-10)7-19(15(20)8-21-14)11-2-3-12(17)13(18)6-11/h1-6H,7-8H2
InChIKeyHPDVYUSYLDVZFJ-UHFFFAOYSA-N
MW354.15 g/mol
LogP3.65
Rot. Bonds1

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

7-bromo-4-(3,4-difluorophenyl)-5H-1,4-benzoxazepin-3-one (PubChem CID 53152508) has the molecular formula C15H10BrF2NO2 and a molecular weight of 354.15 g/mol. Its IUPAC name is 7-bromo-4-(3,4-difluorophenyl)-5H-1,4-benzoxazepin-3-one.

Molecular Properties

Compound Name7-bromo-4-(3,4-difluorophenyl)-5H-1,4-benzoxazepin-3-one
PubChem CID53152508
Molecular FormulaC15H10BrF2NO2
Molecular Weight354.15 g/mol
Exact Mass352.99
IUPAC Name7-bromo-4-(3,4-difluorophenyl)-5H-1,4-benzoxazepin-3-one
SMILESO=C1COc2ccc(Br)cc2CN1c1ccc(F)c(F)c1
InChIInChI=1S/C15H10BrF2NO2/c16-10-1-4-14-9(5-10)7-19(15(20)8-21-14)11-2-3-12(17)13(18)6-11/h1-6H,7-8H2
InChIKeyHPDVYUSYLDVZFJ-UHFFFAOYSA-N
XLogP3.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.15
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-(3,4-difluorophenyl)-5H-1,4-benzoxazepin-3-one?
The IUPAC name of 7-bromo-4-(3,4-difluorophenyl)-5H-1,4-benzoxazepin-3-one (CID 53152508) is 7-bromo-4-(3,4-difluorophenyl)-5H-1,4-benzoxazepin-3-one.
What is the SMILES notation for 7-bromo-4-(3,4-difluorophenyl)-5H-1,4-benzoxazepin-3-one?
The canonical SMILES for 7-bromo-4-(3,4-difluorophenyl)-5H-1,4-benzoxazepin-3-one is O=C1COc2ccc(Br)cc2CN1c1ccc(F)c(F)c1.
What is the InChIKey of 7-bromo-4-(3,4-difluorophenyl)-5H-1,4-benzoxazepin-3-one?
The InChIKey is HPDVYUSYLDVZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF2NO2/c16-10-1-4-14-9(5-10)7-19(15(20)8-21-14)11-2-3-12(17)13(18)6-11/h1-6H,7-8H2.
What are the key properties of 7-bromo-4-(3,4-difluorophenyl)-5H-1,4-benzoxazepin-3-one?
7-bromo-4-(3,4-difluorophenyl)-5H-1,4-benzoxazepin-3-one has a molecular weight of 354.15 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-(3,4-difluorophenyl)-5H-1,4-benzoxazepin-3-one is sourced from PubChem (CID 53152508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).