5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one

C22H25N3O3 — CID 9041546

IUPAC5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESO=C(CN1C(=O)CCOc2ccccc21)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H25N3O3/c26-21-10-15-28-20-9-5-4-8-19(20)25(21)17-22(27)24-13-11-23(12-14-24)16-18-6-2-1-3-7-18/h1-9H,10-17H2
InChIKeyDZNHSHSEKCLOMF-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.15
Rot. Bonds4

About 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one

5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 9041546) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID9041546
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESO=C(CN1C(=O)CCOc2ccccc21)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H25N3O3/c26-21-10-15-28-20-9-5-4-8-19(20)25(21)17-22(27)24-13-11-23(12-14-24)16-18-6-2-1-3-7-18/h1-9H,10-17H2
InChIKeyDZNHSHSEKCLOMF-UHFFFAOYSA-N
XLogP2.15
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one with MolForge

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Related Compounds

5-(2-morpholin-4-yl-2-oxoethyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 18105390
5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 9204510
5-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 24548053
5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 9269238
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55479458
5-[2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 25495064
5-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 9225564
4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-[(2-bromophenyl)methylidene]-1,4-benzoxazin-3-one
CID 3400945
5-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 9183703
4-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 20968282
1-[2-[4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 56567090
4-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-1,4-benzothiazin-3-one
CID 18157500

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one (CID 9041546) is 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one is O=C(CN1C(=O)CCOc2ccccc21)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is DZNHSHSEKCLOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c26-21-10-15-28-20-9-5-4-8-19(20)25(21)17-22(27)24-13-11-23(12-14-24)16-18-6-2-1-3-7-18/h1-9H,10-17H2.
What are the key properties of 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one?
5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 379.46 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 9041546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).