9-piperazin-1-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C13H17N3O2 — CID 82232263

IUPAC9-piperazin-1-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESO=C1CCOc2c(cccc2N2CCNCC2)N1
InChIInChI=1S/C13H17N3O2/c17-12-4-9-18-13-10(15-12)2-1-3-11(13)16-7-5-14-6-8-16/h1-3,14H,4-9H2,(H,15,17)
InChIKeyAQPYTAWGUVKKEP-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.82
Rot. Bonds1

About 9-piperazin-1-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

9-piperazin-1-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 82232263) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 9-piperazin-1-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name9-piperazin-1-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID82232263
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name9-piperazin-1-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESO=C1CCOc2c(cccc2N2CCNCC2)N1
InChIInChI=1S/C13H17N3O2/c17-12-4-9-18-13-10(15-12)2-1-3-11(13)16-7-5-14-6-8-16/h1-3,14H,4-9H2,(H,15,17)
InChIKeyAQPYTAWGUVKKEP-UHFFFAOYSA-N
XLogP0.82
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one
CID 110664148
4-(3-oxo-4H-1,4-benzoxazin-8-yl)-N-phenylpiperazine-1-carboxamide
CID 110664161
10-amino-5H-benzo[b][1,4]benzoxazepin-6-one;10-piperazin-1-yl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 159039158
8-[4-(pyrazine-2-carbonyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one
CID 110664099
1-(2-piperazin-1-ylphenyl)piperazine;hydrobromide
CID 118703673
8-[4-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one
CID 110664146
4-(3,5-dichlorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 22557222
4-(2-fluorophenyl)sulfonyl-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine;dihydrochloride
CID 90488993
3-(2-piperazin-1-ylanilino)piperidine-2,6-dione
CID 168896759
8-[4-(1,3-dioxol-2-yl)piperidin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine
CID 178076015
7-piperazin-1-yl-3H-1,3-benzoxazol-2-one
CID 20644640
7-[4-[4-(2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-1,6-naphthyridin-2-one
CID 21073559

Frequently Asked Questions

What is the IUPAC name of 9-piperazin-1-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 9-piperazin-1-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 82232263) is 9-piperazin-1-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 9-piperazin-1-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 9-piperazin-1-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is O=C1CCOc2c(cccc2N2CCNCC2)N1.
What is the InChIKey of 9-piperazin-1-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is AQPYTAWGUVKKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c17-12-4-9-18-13-10(15-12)2-1-3-11(13)16-7-5-14-6-8-16/h1-3,14H,4-9H2,(H,15,17).
What are the key properties of 9-piperazin-1-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
9-piperazin-1-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 247.30 g/mol, XLogP of 0.82, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-piperazin-1-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82232263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).