2,3-ditert-butyl-4H-1,4-benzoxazepin-5-one

C17H23NO2 — CID 58303933

IUPAC2,3-ditert-butyl-4H-1,4-benzoxazepin-5-one
SMILESCC(C)(C)C1=C(C(C)(C)C)Oc2ccccc2C(=O)N1
InChIInChI=1S/C17H23NO2/c1-16(2,3)13-14(17(4,5)6)20-12-10-8-7-9-11(12)15(19)18-13/h7-10H,1-6H3,(H,18,19)
InChIKeyAPLUZFGGPNGZEJ-UHFFFAOYSA-N
MW273.38 g/mol
LogP4.11
Rot. Bonds

About 2,3-ditert-butyl-4H-1,4-benzoxazepin-5-one

2,3-ditert-butyl-4H-1,4-benzoxazepin-5-one (PubChem CID 58303933) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2,3-ditert-butyl-4H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name2,3-ditert-butyl-4H-1,4-benzoxazepin-5-one
PubChem CID58303933
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name2,3-ditert-butyl-4H-1,4-benzoxazepin-5-one
SMILESCC(C)(C)C1=C(C(C)(C)C)Oc2ccccc2C(=O)N1
InChIInChI=1S/C17H23NO2/c1-16(2,3)13-14(17(4,5)6)20-12-10-8-7-9-11(12)15(19)18-13/h7-10H,1-6H3,(H,18,19)
InChIKeyAPLUZFGGPNGZEJ-UHFFFAOYSA-N
XLogP4.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butyl-4H-1,4-benzoxazepin-5-one?
The IUPAC name of 2,3-ditert-butyl-4H-1,4-benzoxazepin-5-one (CID 58303933) is 2,3-ditert-butyl-4H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 2,3-ditert-butyl-4H-1,4-benzoxazepin-5-one?
The canonical SMILES for 2,3-ditert-butyl-4H-1,4-benzoxazepin-5-one is CC(C)(C)C1=C(C(C)(C)C)Oc2ccccc2C(=O)N1.
What is the InChIKey of 2,3-ditert-butyl-4H-1,4-benzoxazepin-5-one?
The InChIKey is APLUZFGGPNGZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-16(2,3)13-14(17(4,5)6)20-12-10-8-7-9-11(12)15(19)18-13/h7-10H,1-6H3,(H,18,19).
What are the key properties of 2,3-ditert-butyl-4H-1,4-benzoxazepin-5-one?
2,3-ditert-butyl-4H-1,4-benzoxazepin-5-one has a molecular weight of 273.38 g/mol, XLogP of 4.11, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butyl-4H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 58303933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).