7,8-dimethoxy-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C12H15NO4 — CID 82231747

IUPAC7,8-dimethoxy-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCOc1cc2c(cc1OC)OC(C)CC(=O)N2
InChIInChI=1S/C12H15NO4/c1-7-4-12(14)13-8-5-10(15-2)11(16-3)6-9(8)17-7/h5-7H,4H2,1-3H3,(H,13,14)
InChIKeyHPQLRMBRYPTMMY-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.81
Rot. Bonds2

About 7,8-dimethoxy-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

7,8-dimethoxy-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 82231747) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 7,8-dimethoxy-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name7,8-dimethoxy-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID82231747
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name7,8-dimethoxy-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCOc1cc2c(cc1OC)OC(C)CC(=O)N2
InChIInChI=1S/C12H15NO4/c1-7-4-12(14)13-8-5-10(15-2)11(16-3)6-9(8)17-7/h5-7H,4H2,1-3H3,(H,13,14)
InChIKeyHPQLRMBRYPTMMY-UHFFFAOYSA-N
XLogP1.81
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 7,8-dimethoxy-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 82231747) is 7,8-dimethoxy-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 7,8-dimethoxy-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 7,8-dimethoxy-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is COc1cc2c(cc1OC)OC(C)CC(=O)N2.
What is the InChIKey of 7,8-dimethoxy-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is HPQLRMBRYPTMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-7-4-12(14)13-8-5-10(15-2)11(16-3)6-9(8)17-7/h5-7H,4H2,1-3H3,(H,13,14).
What are the key properties of 7,8-dimethoxy-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
7,8-dimethoxy-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 237.25 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82231747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).