1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2,2-dimethoxyethanone

C21H23N3O4 — CID 167859936

IUPAC1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2,2-dimethoxyethanone
SMILESCOC(OC)C(=O)N1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C21H23N3O4/c1-26-21(27-2)20(25)24-13-11-23(12-14-24)19-15-7-3-5-9-17(15)28-18-10-6-4-8-16(18)22-19/h3-10,21H,11-14H2,1-2H3
InChIKeyFWPLLQBFKSAIOT-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.63
Rot. Bonds3

About 1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2,2-dimethoxyethanone

1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2,2-dimethoxyethanone (PubChem CID 167859936) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2,2-dimethoxyethanone.

Molecular Properties

Compound Name1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2,2-dimethoxyethanone
PubChem CID167859936
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2,2-dimethoxyethanone
SMILESCOC(OC)C(=O)N1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C21H23N3O4/c1-26-21(27-2)20(25)24-13-11-23(12-14-24)19-15-7-3-5-9-17(15)28-18-10-6-4-8-16(18)22-19/h3-10,21H,11-14H2,1-2H3
InChIKeyFWPLLQBFKSAIOT-UHFFFAOYSA-N
XLogP2.63
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 70036913
(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-(4-methylphenyl)methanone
CID 46335352
4-benzo[b][1,4]benzoxazepin-6-yl-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 42875915
4-benzo[b][1,4]benzoxazepin-6-yl-N,N-dimethylpiperazine-1-sulfonamide
CID 166248279
benzyl 4-benzo[b][1,4]benzoxazepin-6-yl-1,4-diazepane-1-carboxylate
CID 42688192
[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42688387
4-benzo[b][1,4]benzoxazepin-6-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 46335361
cyclopropyl-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688563
(2S)-1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)butan-2-ol
CID 166370801
1-[4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 42688847
6-(4-hexylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 18940413
6-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzo[b][1,4]benzoxazepine
CID 46335399

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2,2-dimethoxyethanone?
The IUPAC name of 1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2,2-dimethoxyethanone (CID 167859936) is 1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2,2-dimethoxyethanone.
What is the SMILES notation for 1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2,2-dimethoxyethanone?
The canonical SMILES for 1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2,2-dimethoxyethanone is COC(OC)C(=O)N1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1.
What is the InChIKey of 1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2,2-dimethoxyethanone?
The InChIKey is FWPLLQBFKSAIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-26-21(27-2)20(25)24-13-11-23(12-14-24)19-15-7-3-5-9-17(15)28-18-10-6-4-8-16(18)22-19/h3-10,21H,11-14H2,1-2H3.
What are the key properties of 1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2,2-dimethoxyethanone?
1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2,2-dimethoxyethanone has a molecular weight of 381.43 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2,2-dimethoxyethanone is sourced from PubChem (CID 167859936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).