3-(4-chlorophenyl)-4H-1,4-benzoxazepin-5-one

C15H10ClNO2 — CID 1478113

IUPAC3-(4-chlorophenyl)-4H-1,4-benzoxazepin-5-one
SMILESO=C1NC(c2ccc(Cl)cc2)=COc2ccccc21
InChIInChI=1S/C15H10ClNO2/c16-11-7-5-10(6-8-11)13-9-19-14-4-2-1-3-12(14)15(18)17-13/h1-9H,(H,17,18)
InChIKeySTIVOUPKKBQHFS-UHFFFAOYSA-N
MW271.70 g/mol
LogP3.46
Rot. Bonds1

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

3-(4-chlorophenyl)-4H-1,4-benzoxazepin-5-one (PubChem CID 1478113) has the molecular formula C15H10ClNO2 and a molecular weight of 271.70 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4H-1,4-benzoxazepin-5-one
PubChem CID1478113
Molecular FormulaC15H10ClNO2
Molecular Weight271.70 g/mol
Exact Mass271.04
IUPAC Name3-(4-chlorophenyl)-4H-1,4-benzoxazepin-5-one
SMILESO=C1NC(c2ccc(Cl)cc2)=COc2ccccc21
InChIInChI=1S/C15H10ClNO2/c16-11-7-5-10(6-8-11)13-9-19-14-4-2-1-3-12(14)15(18)17-13/h1-9H,(H,17,18)
InChIKeySTIVOUPKKBQHFS-UHFFFAOYSA-N
XLogP3.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4H-1,4-benzoxazepin-5-one?
The IUPAC name of 3-(4-chlorophenyl)-4H-1,4-benzoxazepin-5-one (CID 1478113) is 3-(4-chlorophenyl)-4H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 3-(4-chlorophenyl)-4H-1,4-benzoxazepin-5-one?
The canonical SMILES for 3-(4-chlorophenyl)-4H-1,4-benzoxazepin-5-one is O=C1NC(c2ccc(Cl)cc2)=COc2ccccc21.
What is the InChIKey of 3-(4-chlorophenyl)-4H-1,4-benzoxazepin-5-one?
The InChIKey is STIVOUPKKBQHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO2/c16-11-7-5-10(6-8-11)13-9-19-14-4-2-1-3-12(14)15(18)17-13/h1-9H,(H,17,18).
What are the key properties of 3-(4-chlorophenyl)-4H-1,4-benzoxazepin-5-one?
3-(4-chlorophenyl)-4H-1,4-benzoxazepin-5-one has a molecular weight of 271.70 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 1478113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).