2-(4-hydroxyphenyl)-3H-4,1-benzoxazepin-5-one

C15H11NO3 — CID 135777534

IUPAC2-(4-hydroxyphenyl)-3H-4,1-benzoxazepin-5-one
SMILESO=C1OCC(c2ccc(O)cc2)=Nc2ccccc21
InChIInChI=1S/C15H11NO3/c17-11-7-5-10(6-8-11)14-9-19-15(18)12-3-1-2-4-13(12)16-14/h1-8,17H,9H2
InChIKeyBBJIGTKUTFWMKI-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.68
Rot. Bonds1

About 2-(4-hydroxyphenyl)-3H-4,1-benzoxazepin-5-one

2-(4-hydroxyphenyl)-3H-4,1-benzoxazepin-5-one (PubChem CID 135777534) has the molecular formula C15H11NO3 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-3H-4,1-benzoxazepin-5-one.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-3H-4,1-benzoxazepin-5-one
PubChem CID135777534
Molecular FormulaC15H11NO3
Molecular Weight253.26 g/mol
Exact Mass253.07
IUPAC Name2-(4-hydroxyphenyl)-3H-4,1-benzoxazepin-5-one
SMILESO=C1OCC(c2ccc(O)cc2)=Nc2ccccc21
InChIInChI=1S/C15H11NO3/c17-11-7-5-10(6-8-11)14-9-19-15(18)12-3-1-2-4-13(12)16-14/h1-8,17H,9H2
InChIKeyBBJIGTKUTFWMKI-UHFFFAOYSA-N
XLogP2.68
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-3H-4,1-benzoxazepin-5-one?
The IUPAC name of 2-(4-hydroxyphenyl)-3H-4,1-benzoxazepin-5-one (CID 135777534) is 2-(4-hydroxyphenyl)-3H-4,1-benzoxazepin-5-one.
What is the SMILES notation for 2-(4-hydroxyphenyl)-3H-4,1-benzoxazepin-5-one?
The canonical SMILES for 2-(4-hydroxyphenyl)-3H-4,1-benzoxazepin-5-one is O=C1OCC(c2ccc(O)cc2)=Nc2ccccc21.
What is the InChIKey of 2-(4-hydroxyphenyl)-3H-4,1-benzoxazepin-5-one?
The InChIKey is BBJIGTKUTFWMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3/c17-11-7-5-10(6-8-11)14-9-19-15(18)12-3-1-2-4-13(12)16-14/h1-8,17H,9H2.
What are the key properties of 2-(4-hydroxyphenyl)-3H-4,1-benzoxazepin-5-one?
2-(4-hydroxyphenyl)-3H-4,1-benzoxazepin-5-one has a molecular weight of 253.26 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-3H-4,1-benzoxazepin-5-one is sourced from PubChem (CID 135777534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).