5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-4-one

C16H19NO3 — CID 153359991

IUPAC5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCCN1C(=O)CCOc2ccc(C#CC(C)(C)O)cc21
InChIInChI=1S/C16H19NO3/c1-4-17-13-11-12(7-9-16(2,3)19)5-6-14(13)20-10-8-15(17)18/h5-6,11,19H,4,8,10H2,1-3H3
InChIKeyAAMQDQVKEXBNTK-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.94
Rot. Bonds1

About 5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-4-one

5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 153359991) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID153359991
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCCN1C(=O)CCOc2ccc(C#CC(C)(C)O)cc21
InChIInChI=1S/C16H19NO3/c1-4-17-13-11-12(7-9-16(2,3)19)5-6-14(13)20-10-8-15(17)18/h5-6,11,19H,4,8,10H2,1-3H3
InChIKeyAAMQDQVKEXBNTK-UHFFFAOYSA-N
XLogP1.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-4-one (CID 153359991) is 5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-4-one is CCN1C(=O)CCOc2ccc(C#CC(C)(C)O)cc21.
What is the InChIKey of 5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is AAMQDQVKEXBNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-4-17-13-11-12(7-9-16(2,3)19)5-6-14(13)20-10-8-15(17)18/h5-6,11,19H,4,8,10H2,1-3H3.
What are the key properties of 5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 273.33 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-7-(3-hydroxy-3-methylbut-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 153359991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).