7-(2,5-dimethylfuran-3-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C16H15NO4 — CID 104525439

IUPAC7-(2,5-dimethylfuran-3-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCc1cc(C(=O)c2ccc3c(c2)C(=O)NCCO3)c(C)o1
InChIInChI=1S/C16H15NO4/c1-9-7-12(10(2)21-9)15(18)11-3-4-14-13(8-11)16(19)17-5-6-20-14/h3-4,7-8H,5-6H2,1-2H3,(H,17,19)
InChIKeyWMJPKLVMYLLLTE-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.25
Rot. Bonds2

About 7-(2,5-dimethylfuran-3-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one

7-(2,5-dimethylfuran-3-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 104525439) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 7-(2,5-dimethylfuran-3-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-(2,5-dimethylfuran-3-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID104525439
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name7-(2,5-dimethylfuran-3-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCc1cc(C(=O)c2ccc3c(c2)C(=O)NCCO3)c(C)o1
InChIInChI=1S/C16H15NO4/c1-9-7-12(10(2)21-9)15(18)11-3-4-14-13(8-11)16(19)17-5-6-20-14/h3-4,7-8H,5-6H2,1-2H3,(H,17,19)
InChIKeyWMJPKLVMYLLLTE-UHFFFAOYSA-N
XLogP2.25
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-(2,5-dimethylfuran-3-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one with MolForge

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Related Compounds

7-(5-bromofuran-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525490
7-(furan-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 113422799
7-(bicyclo[3.1.0]hexane-6-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525471
7-(3-methylpentanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 114874112
5-oxo-5-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)pentanoic acid
CID 104525537
7-(oxane-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525479
7-(2-ethylhexanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525497
6-(2,5-dimethylfuran-3-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 43463658
N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 138023599
7-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526353
7,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 59548550
N-(1-ethyl-5-methylpyrazol-4-yl)-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 138024236

Frequently Asked Questions

What is the IUPAC name of 7-(2,5-dimethylfuran-3-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 7-(2,5-dimethylfuran-3-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 104525439) is 7-(2,5-dimethylfuran-3-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-(2,5-dimethylfuran-3-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-(2,5-dimethylfuran-3-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one is Cc1cc(C(=O)c2ccc3c(c2)C(=O)NCCO3)c(C)o1.
What is the InChIKey of 7-(2,5-dimethylfuran-3-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is WMJPKLVMYLLLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-9-7-12(10(2)21-9)15(18)11-3-4-14-13(8-11)16(19)17-5-6-20-14/h3-4,7-8H,5-6H2,1-2H3,(H,17,19).
What are the key properties of 7-(2,5-dimethylfuran-3-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
7-(2,5-dimethylfuran-3-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 285.30 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,5-dimethylfuran-3-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 104525439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).