7-bromo-4-(3-fluoro-2-methylphenyl)-5H-1,4-benzoxazepin-3-one

C16H13BrFNO2 — CID 71793841

IUPAC7-bromo-4-(3-fluoro-2-methylphenyl)-5H-1,4-benzoxazepin-3-one
SMILESCc1c(F)cccc1N1Cc2cc(Br)ccc2OCC1=O
InChIInChI=1S/C16H13BrFNO2/c1-10-13(18)3-2-4-14(10)19-8-11-7-12(17)5-6-15(11)21-9-16(19)20/h2-7H,8-9H2,1H3
InChIKeyWKJHVLXTJANBTJ-UHFFFAOYSA-N
MW350.19 g/mol
LogP3.82
Rot. Bonds1

About 7-bromo-4-(3-fluoro-2-methylphenyl)-5H-1,4-benzoxazepin-3-one

7-bromo-4-(3-fluoro-2-methylphenyl)-5H-1,4-benzoxazepin-3-one (PubChem CID 71793841) has the molecular formula C16H13BrFNO2 and a molecular weight of 350.19 g/mol. Its IUPAC name is 7-bromo-4-(3-fluoro-2-methylphenyl)-5H-1,4-benzoxazepin-3-one.

Molecular Properties

Compound Name7-bromo-4-(3-fluoro-2-methylphenyl)-5H-1,4-benzoxazepin-3-one
PubChem CID71793841
Molecular FormulaC16H13BrFNO2
Molecular Weight350.19 g/mol
Exact Mass349.01
IUPAC Name7-bromo-4-(3-fluoro-2-methylphenyl)-5H-1,4-benzoxazepin-3-one
SMILESCc1c(F)cccc1N1Cc2cc(Br)ccc2OCC1=O
InChIInChI=1S/C16H13BrFNO2/c1-10-13(18)3-2-4-14(10)19-8-11-7-12(17)5-6-15(11)21-9-16(19)20/h2-7H,8-9H2,1H3
InChIKeyWKJHVLXTJANBTJ-UHFFFAOYSA-N
XLogP3.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 53.82
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-fluoro-2-methylphenyl)-5H-1,4-benzoxazepin-3-one?
The IUPAC name of 7-bromo-4-(3-fluoro-2-methylphenyl)-5H-1,4-benzoxazepin-3-one (CID 71793841) is 7-bromo-4-(3-fluoro-2-methylphenyl)-5H-1,4-benzoxazepin-3-one.
What is the SMILES notation for 7-bromo-4-(3-fluoro-2-methylphenyl)-5H-1,4-benzoxazepin-3-one?
The canonical SMILES for 7-bromo-4-(3-fluoro-2-methylphenyl)-5H-1,4-benzoxazepin-3-one is Cc1c(F)cccc1N1Cc2cc(Br)ccc2OCC1=O.
What is the InChIKey of 7-bromo-4-(3-fluoro-2-methylphenyl)-5H-1,4-benzoxazepin-3-one?
The InChIKey is WKJHVLXTJANBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO2/c1-10-13(18)3-2-4-14(10)19-8-11-7-12(17)5-6-15(11)21-9-16(19)20/h2-7H,8-9H2,1H3.
What are the key properties of 7-bromo-4-(3-fluoro-2-methylphenyl)-5H-1,4-benzoxazepin-3-one?
7-bromo-4-(3-fluoro-2-methylphenyl)-5H-1,4-benzoxazepin-3-one has a molecular weight of 350.19 g/mol, XLogP of 3.82, 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-fluoro-2-methylphenyl)-5H-1,4-benzoxazepin-3-one is sourced from PubChem (CID 71793841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).