2-chloro-9-fluoro-5H-benzo[b][1,4]benzoxazepin-6-one

C13H7ClFNO2 — CID 11846470

IUPAC2-chloro-9-fluoro-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2ccc(Cl)cc2Oc2cc(F)ccc21
InChIInChI=1S/C13H7ClFNO2/c14-7-1-4-10-12(5-7)18-11-6-8(15)2-3-9(11)13(17)16-10/h1-6H,(H,16,17)
InChIKeyLMJILCUMOXTNFX-UHFFFAOYSA-N
MW263.66 g/mol
LogP3.84
Rot. Bonds

About 2-chloro-9-fluoro-5H-benzo[b][1,4]benzoxazepin-6-one

2-chloro-9-fluoro-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 11846470) has the molecular formula C13H7ClFNO2 and a molecular weight of 263.66 g/mol. Its IUPAC name is 2-chloro-9-fluoro-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name2-chloro-9-fluoro-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID11846470
Molecular FormulaC13H7ClFNO2
Molecular Weight263.66 g/mol
Exact Mass263.01
IUPAC Name2-chloro-9-fluoro-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESO=C1Nc2ccc(Cl)cc2Oc2cc(F)ccc21
InChIInChI=1S/C13H7ClFNO2/c14-7-1-4-10-12(5-7)18-11-6-8(15)2-3-9(11)13(17)16-10/h1-6H,(H,16,17)
InChIKeyLMJILCUMOXTNFX-UHFFFAOYSA-N
XLogP3.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.66
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-fluoro-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 2-chloro-9-fluoro-5H-benzo[b][1,4]benzoxazepin-6-one (CID 11846470) is 2-chloro-9-fluoro-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 2-chloro-9-fluoro-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 2-chloro-9-fluoro-5H-benzo[b][1,4]benzoxazepin-6-one is O=C1Nc2ccc(Cl)cc2Oc2cc(F)ccc21.
What is the InChIKey of 2-chloro-9-fluoro-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is LMJILCUMOXTNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFNO2/c14-7-1-4-10-12(5-7)18-11-6-8(15)2-3-9(11)13(17)16-10/h1-6H,(H,16,17).
What are the key properties of 2-chloro-9-fluoro-5H-benzo[b][1,4]benzoxazepin-6-one?
2-chloro-9-fluoro-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 263.66 g/mol, XLogP of 3.84, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-fluoro-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 11846470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).