3,3,5,8,9-pentamethyl-2H-1,5-benzoxazepin-4-one

C14H19NO2 — CID 82231548

IUPAC3,3,5,8,9-pentamethyl-2H-1,5-benzoxazepin-4-one
SMILESCc1ccc2c(c1C)OCC(C)(C)C(=O)N2C
InChIInChI=1S/C14H19NO2/c1-9-6-7-11-12(10(9)2)17-8-14(3,4)13(16)15(11)5/h6-7H,8H2,1-5H3
InChIKeyQPACBVBOEPAOOD-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.68
Rot. Bonds

About 3,3,5,8,9-pentamethyl-2H-1,5-benzoxazepin-4-one

3,3,5,8,9-pentamethyl-2H-1,5-benzoxazepin-4-one (PubChem CID 82231548) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 3,3,5,8,9-pentamethyl-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name3,3,5,8,9-pentamethyl-2H-1,5-benzoxazepin-4-one
PubChem CID82231548
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name3,3,5,8,9-pentamethyl-2H-1,5-benzoxazepin-4-one
SMILESCc1ccc2c(c1C)OCC(C)(C)C(=O)N2C
InChIInChI=1S/C14H19NO2/c1-9-6-7-11-12(10(9)2)17-8-14(3,4)13(16)15(11)5/h6-7H,8H2,1-5H3
InChIKeyQPACBVBOEPAOOD-UHFFFAOYSA-N
XLogP2.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,5,8,9-pentamethyl-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 3,3,5,8,9-pentamethyl-2H-1,5-benzoxazepin-4-one (CID 82231548) is 3,3,5,8,9-pentamethyl-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 3,3,5,8,9-pentamethyl-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 3,3,5,8,9-pentamethyl-2H-1,5-benzoxazepin-4-one is Cc1ccc2c(c1C)OCC(C)(C)C(=O)N2C.
What is the InChIKey of 3,3,5,8,9-pentamethyl-2H-1,5-benzoxazepin-4-one?
The InChIKey is QPACBVBOEPAOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-9-6-7-11-12(10(9)2)17-8-14(3,4)13(16)15(11)5/h6-7H,8H2,1-5H3.
What are the key properties of 3,3,5,8,9-pentamethyl-2H-1,5-benzoxazepin-4-one?
3,3,5,8,9-pentamethyl-2H-1,5-benzoxazepin-4-one has a molecular weight of 233.31 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,8,9-pentamethyl-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82231548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).