7-bromo-4-(2-chloro-6-methylphenyl)-5H-1,4-benzoxazepin-3-one

C16H13BrClNO2 — CID 155801433

IUPAC7-bromo-4-(2-chloro-6-methylphenyl)-5H-1,4-benzoxazepin-3-one
SMILESCc1cccc(Cl)c1N1Cc2cc(Br)ccc2OCC1=O
InChIInChI=1S/C16H13BrClNO2/c1-10-3-2-4-13(18)16(10)19-8-11-7-12(17)5-6-14(11)21-9-15(19)20/h2-7H,8-9H2,1H3
InChIKeyWCGJCSCAZPVIJL-UHFFFAOYSA-N
MW366.64 g/mol
LogP4.34
Rot. Bonds1

About 7-bromo-4-(2-chloro-6-methylphenyl)-5H-1,4-benzoxazepin-3-one

7-bromo-4-(2-chloro-6-methylphenyl)-5H-1,4-benzoxazepin-3-one (PubChem CID 155801433) has the molecular formula C16H13BrClNO2 and a molecular weight of 366.64 g/mol. Its IUPAC name is 7-bromo-4-(2-chloro-6-methylphenyl)-5H-1,4-benzoxazepin-3-one.

Molecular Properties

Compound Name7-bromo-4-(2-chloro-6-methylphenyl)-5H-1,4-benzoxazepin-3-one
PubChem CID155801433
Molecular FormulaC16H13BrClNO2
Molecular Weight366.64 g/mol
Exact Mass364.98
IUPAC Name7-bromo-4-(2-chloro-6-methylphenyl)-5H-1,4-benzoxazepin-3-one
SMILESCc1cccc(Cl)c1N1Cc2cc(Br)ccc2OCC1=O
InChIInChI=1S/C16H13BrClNO2/c1-10-3-2-4-13(18)16(10)19-8-11-7-12(17)5-6-14(11)21-9-15(19)20/h2-7H,8-9H2,1H3
InChIKeyWCGJCSCAZPVIJL-UHFFFAOYSA-N
XLogP4.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.64
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-(2-chloro-6-methylphenyl)-5H-1,4-benzoxazepin-3-one?
The IUPAC name of 7-bromo-4-(2-chloro-6-methylphenyl)-5H-1,4-benzoxazepin-3-one (CID 155801433) is 7-bromo-4-(2-chloro-6-methylphenyl)-5H-1,4-benzoxazepin-3-one.
What is the SMILES notation for 7-bromo-4-(2-chloro-6-methylphenyl)-5H-1,4-benzoxazepin-3-one?
The canonical SMILES for 7-bromo-4-(2-chloro-6-methylphenyl)-5H-1,4-benzoxazepin-3-one is Cc1cccc(Cl)c1N1Cc2cc(Br)ccc2OCC1=O.
What is the InChIKey of 7-bromo-4-(2-chloro-6-methylphenyl)-5H-1,4-benzoxazepin-3-one?
The InChIKey is WCGJCSCAZPVIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO2/c1-10-3-2-4-13(18)16(10)19-8-11-7-12(17)5-6-14(11)21-9-15(19)20/h2-7H,8-9H2,1H3.
What are the key properties of 7-bromo-4-(2-chloro-6-methylphenyl)-5H-1,4-benzoxazepin-3-one?
7-bromo-4-(2-chloro-6-methylphenyl)-5H-1,4-benzoxazepin-3-one has a molecular weight of 366.64 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-(2-chloro-6-methylphenyl)-5H-1,4-benzoxazepin-3-one is sourced from PubChem (CID 155801433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).