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

C15H17NO4 — CID 104525479

IUPAC7-(oxane-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESO=C1NCCOc2ccc(C(=O)C3CCCCO3)cc21
InChIInChI=1S/C15H17NO4/c17-14(13-3-1-2-7-19-13)10-4-5-12-11(9-10)15(18)16-6-8-20-12/h4-5,9,13H,1-3,6-8H2,(H,16,18)
InChIKeyXKJICMIYIIZTSG-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.56
Rot. Bonds2

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

7-(oxane-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 104525479) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 7-(oxane-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-(oxane-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID104525479
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name7-(oxane-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESO=C1NCCOc2ccc(C(=O)C3CCCCO3)cc21
InChIInChI=1S/C15H17NO4/c17-14(13-3-1-2-7-19-13)10-4-5-12-11(9-10)15(18)16-6-8-20-12/h4-5,9,13H,1-3,6-8H2,(H,16,18)
InChIKeyXKJICMIYIIZTSG-UHFFFAOYSA-N
XLogP1.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(oxane-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 7-(oxane-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 104525479) is 7-(oxane-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-(oxane-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-(oxane-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one is O=C1NCCOc2ccc(C(=O)C3CCCCO3)cc21.
What is the InChIKey of 7-(oxane-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is XKJICMIYIIZTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c17-14(13-3-1-2-7-19-13)10-4-5-12-11(9-10)15(18)16-6-8-20-12/h4-5,9,13H,1-3,6-8H2,(H,16,18).
What are the key properties of 7-(oxane-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
7-(oxane-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 275.30 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(oxane-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 104525479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).