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

C17H23NO3 — CID 104525497

IUPAC7-(2-ethylhexanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCCCCC(CC)C(=O)c1ccc2c(c1)C(=O)NCCO2
InChIInChI=1S/C17H23NO3/c1-3-5-6-12(4-2)16(19)13-7-8-15-14(11-13)17(20)18-9-10-21-15/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,18,20)
InChIKeyWQEHBWKWUNJDGH-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.21
Rot. Bonds6

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

7-(2-ethylhexanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 104525497) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 7-(2-ethylhexanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-(2-ethylhexanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID104525497
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name7-(2-ethylhexanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCCCCC(CC)C(=O)c1ccc2c(c1)C(=O)NCCO2
InChIInChI=1S/C17H23NO3/c1-3-5-6-12(4-2)16(19)13-7-8-15-14(11-13)17(20)18-9-10-21-15/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,18,20)
InChIKeyWQEHBWKWUNJDGH-UHFFFAOYSA-N
XLogP3.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(2-ethylhexanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 7-(2-ethylhexanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 104525497) is 7-(2-ethylhexanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-(2-ethylhexanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-(2-ethylhexanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one is CCCCC(CC)C(=O)c1ccc2c(c1)C(=O)NCCO2.
What is the InChIKey of 7-(2-ethylhexanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is WQEHBWKWUNJDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-3-5-6-12(4-2)16(19)13-7-8-15-14(11-13)17(20)18-9-10-21-15/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,18,20).
What are the key properties of 7-(2-ethylhexanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
7-(2-ethylhexanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 289.38 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethylhexanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 104525497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).