3,4-dihydro-2H-benzo[h][1,4]benzoxazepin-5-one

C13H11NO2 — CID 155363759

IUPAC3,4-dihydro-2H-benzo[h][1,4]benzoxazepin-5-one
SMILESO=C1NCCOc2cc3ccccc3cc21
InChIInChI=1S/C13H11NO2/c15-13-11-7-9-3-1-2-4-10(9)8-12(11)16-6-5-14-13/h1-4,7-8H,5-6H2,(H,14,15)
InChIKeyAGRSBLCCLXTXBG-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.96
Rot. Bonds

About 3,4-dihydro-2H-benzo[h][1,4]benzoxazepin-5-one

3,4-dihydro-2H-benzo[h][1,4]benzoxazepin-5-one (PubChem CID 155363759) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is 3,4-dihydro-2H-benzo[h][1,4]benzoxazepin-5-one.

Molecular Properties

Compound Name3,4-dihydro-2H-benzo[h][1,4]benzoxazepin-5-one
PubChem CID155363759
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Name3,4-dihydro-2H-benzo[h][1,4]benzoxazepin-5-one
SMILESO=C1NCCOc2cc3ccccc3cc21
InChIInChI=1S/C13H11NO2/c15-13-11-7-9-3-1-2-4-10(9)8-12(11)16-6-5-14-13/h1-4,7-8H,5-6H2,(H,14,15)
InChIKeyAGRSBLCCLXTXBG-UHFFFAOYSA-N
XLogP1.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 2252719
3-[(2R)-2-borono-2-[(2-ethoxynaphthalene-1-carbonyl)amino]ethyl]benzoic acid
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7-Fluoro-3,4-dihydro-1,4-benzoxazepin-5(2H)-one
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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-benzo[h][1,4]benzoxazepin-5-one?
The IUPAC name of 3,4-dihydro-2H-benzo[h][1,4]benzoxazepin-5-one (CID 155363759) is 3,4-dihydro-2H-benzo[h][1,4]benzoxazepin-5-one.
What is the SMILES notation for 3,4-dihydro-2H-benzo[h][1,4]benzoxazepin-5-one?
The canonical SMILES for 3,4-dihydro-2H-benzo[h][1,4]benzoxazepin-5-one is O=C1NCCOc2cc3ccccc3cc21.
What is the InChIKey of 3,4-dihydro-2H-benzo[h][1,4]benzoxazepin-5-one?
The InChIKey is AGRSBLCCLXTXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2/c15-13-11-7-9-3-1-2-4-10(9)8-12(11)16-6-5-14-13/h1-4,7-8H,5-6H2,(H,14,15).
What are the key properties of 3,4-dihydro-2H-benzo[h][1,4]benzoxazepin-5-one?
3,4-dihydro-2H-benzo[h][1,4]benzoxazepin-5-one has a molecular weight of 213.24 g/mol, XLogP of 1.96, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-benzo[h][1,4]benzoxazepin-5-one is sourced from PubChem (CID 155363759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).