7-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C18H16N2O4 — CID 167925012

IUPAC7-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESO=C1NCCOc2cc(-c3ccc4c(c3)C(=O)NCCO4)ccc21
InChIInChI=1S/C18H16N2O4/c21-17-13-3-1-12(10-16(13)24-8-6-19-17)11-2-4-15-14(9-11)18(22)20-5-7-23-15/h1-4,9-10H,5-8H2,(H,19,21)(H,20,22)
InChIKeyHJNBDSOYDKJGHQ-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.60
Rot. Bonds1

About 7-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one

7-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 167925012) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 7-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID167925012
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name7-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESO=C1NCCOc2cc(-c3ccc4c(c3)C(=O)NCCO4)ccc21
InChIInChI=1S/C18H16N2O4/c21-17-13-3-1-12(10-16(13)24-8-6-19-17)11-2-4-15-14(9-11)18(22)20-5-7-23-15/h1-4,9-10H,5-8H2,(H,19,21)(H,20,22)
InChIKeyHJNBDSOYDKJGHQ-UHFFFAOYSA-N
XLogP1.60
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 7-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 167925012) is 7-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one is O=C1NCCOc2cc(-c3ccc4c(c3)C(=O)NCCO4)ccc21.
What is the InChIKey of 7-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is HJNBDSOYDKJGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c21-17-13-3-1-12(10-16(13)24-8-6-19-17)11-2-4-15-14(9-11)18(22)20-5-7-23-15/h1-4,9-10H,5-8H2,(H,19,21)(H,20,22).
What are the key properties of 7-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
7-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 324.34 g/mol, XLogP of 1.60, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 167925012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).