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

C16H13BrFNO3 — CID 71793842

IUPAC7-bromo-4-(3-fluoro-4-methoxyphenyl)-5H-1,4-benzoxazepin-3-one
SMILESCOc1ccc(N2Cc3cc(Br)ccc3OCC2=O)cc1F
InChIInChI=1S/C16H13BrFNO3/c1-21-15-5-3-12(7-13(15)18)19-8-10-6-11(17)2-4-14(10)22-9-16(19)20/h2-7H,8-9H2,1H3
InChIKeyROSZUQIEDKLDAV-UHFFFAOYSA-N
MW366.19 g/mol
LogP3.52
Rot. Bonds2

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

7-bromo-4-(3-fluoro-4-methoxyphenyl)-5H-1,4-benzoxazepin-3-one (PubChem CID 71793842) has the molecular formula C16H13BrFNO3 and a molecular weight of 366.19 g/mol. Its IUPAC name is 7-bromo-4-(3-fluoro-4-methoxyphenyl)-5H-1,4-benzoxazepin-3-one.

Molecular Properties

Compound Name7-bromo-4-(3-fluoro-4-methoxyphenyl)-5H-1,4-benzoxazepin-3-one
PubChem CID71793842
Molecular FormulaC16H13BrFNO3
Molecular Weight366.19 g/mol
Exact Mass365.01
IUPAC Name7-bromo-4-(3-fluoro-4-methoxyphenyl)-5H-1,4-benzoxazepin-3-one
SMILESCOc1ccc(N2Cc3cc(Br)ccc3OCC2=O)cc1F
InChIInChI=1S/C16H13BrFNO3/c1-21-15-5-3-12(7-13(15)18)19-8-10-6-11(17)2-4-14(10)22-9-16(19)20/h2-7H,8-9H2,1H3
InChIKeyROSZUQIEDKLDAV-UHFFFAOYSA-N
XLogP3.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.19
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-(3-fluoro-4-methoxyphenyl)-5H-1,4-benzoxazepin-3-one?
The IUPAC name of 7-bromo-4-(3-fluoro-4-methoxyphenyl)-5H-1,4-benzoxazepin-3-one (CID 71793842) is 7-bromo-4-(3-fluoro-4-methoxyphenyl)-5H-1,4-benzoxazepin-3-one.
What is the SMILES notation for 7-bromo-4-(3-fluoro-4-methoxyphenyl)-5H-1,4-benzoxazepin-3-one?
The canonical SMILES for 7-bromo-4-(3-fluoro-4-methoxyphenyl)-5H-1,4-benzoxazepin-3-one is COc1ccc(N2Cc3cc(Br)ccc3OCC2=O)cc1F.
What is the InChIKey of 7-bromo-4-(3-fluoro-4-methoxyphenyl)-5H-1,4-benzoxazepin-3-one?
The InChIKey is ROSZUQIEDKLDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO3/c1-21-15-5-3-12(7-13(15)18)19-8-10-6-11(17)2-4-14(10)22-9-16(19)20/h2-7H,8-9H2,1H3.
What are the key properties of 7-bromo-4-(3-fluoro-4-methoxyphenyl)-5H-1,4-benzoxazepin-3-one?
7-bromo-4-(3-fluoro-4-methoxyphenyl)-5H-1,4-benzoxazepin-3-one has a molecular weight of 366.19 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-(3-fluoro-4-methoxyphenyl)-5H-1,4-benzoxazepin-3-one is sourced from PubChem (CID 71793842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).