7-bromo-3,3,6,8-tetramethyl-2,5-dihydro-1,5-benzoxazepin-4-one

C13H16BrNO2 — CID 82234072

IUPAC7-bromo-3,3,6,8-tetramethyl-2,5-dihydro-1,5-benzoxazepin-4-one
SMILESCc1cc2c(c(C)c1Br)NC(=O)C(C)(C)CO2
InChIInChI=1S/C13H16BrNO2/c1-7-5-9-11(8(2)10(7)14)15-12(16)13(3,4)6-17-9/h5H,6H2,1-4H3,(H,15,16)
InChIKeyBHMFUSDKJJOAJP-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.42
Rot. Bonds

About 7-bromo-3,3,6,8-tetramethyl-2,5-dihydro-1,5-benzoxazepin-4-one

7-bromo-3,3,6,8-tetramethyl-2,5-dihydro-1,5-benzoxazepin-4-one (PubChem CID 82234072) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 7-bromo-3,3,6,8-tetramethyl-2,5-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name7-bromo-3,3,6,8-tetramethyl-2,5-dihydro-1,5-benzoxazepin-4-one
PubChem CID82234072
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name7-bromo-3,3,6,8-tetramethyl-2,5-dihydro-1,5-benzoxazepin-4-one
SMILESCc1cc2c(c(C)c1Br)NC(=O)C(C)(C)CO2
InChIInChI=1S/C13H16BrNO2/c1-7-5-9-11(8(2)10(7)14)15-12(16)13(3,4)6-17-9/h5H,6H2,1-4H3,(H,15,16)
InChIKeyBHMFUSDKJJOAJP-UHFFFAOYSA-N
XLogP3.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3,3,6,8-tetramethyl-2,5-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 7-bromo-3,3,6,8-tetramethyl-2,5-dihydro-1,5-benzoxazepin-4-one (CID 82234072) is 7-bromo-3,3,6,8-tetramethyl-2,5-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 7-bromo-3,3,6,8-tetramethyl-2,5-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 7-bromo-3,3,6,8-tetramethyl-2,5-dihydro-1,5-benzoxazepin-4-one is Cc1cc2c(c(C)c1Br)NC(=O)C(C)(C)CO2.
What is the InChIKey of 7-bromo-3,3,6,8-tetramethyl-2,5-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is BHMFUSDKJJOAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-7-5-9-11(8(2)10(7)14)15-12(16)13(3,4)6-17-9/h5H,6H2,1-4H3,(H,15,16).
What are the key properties of 7-bromo-3,3,6,8-tetramethyl-2,5-dihydro-1,5-benzoxazepin-4-one?
7-bromo-3,3,6,8-tetramethyl-2,5-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 298.18 g/mol, XLogP of 3.42, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3,3,6,8-tetramethyl-2,5-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82234072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).