2-(4-acetylphenoxy)-1-[7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone

C26H33N3O5 — CID 28634970

IUPAC2-(4-acetylphenoxy)-1-[7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
SMILESCC(=O)c1ccc(OCC(=O)N2CCOc3ccc(CN4CCN(CCO)CC4)cc3C2)cc1
InChIInChI=1S/C26H33N3O5/c1-20(31)22-3-5-24(6-4-22)34-19-26(32)29-13-15-33-25-7-2-21(16-23(25)18-29)17-28-10-8-27(9-11-28)12-14-30/h2-7,16,30H,8-15,17-19H2,1H3
InChIKeyZMYRUBBQIGFUHY-UHFFFAOYSA-N
MW467.57 g/mol
LogP1.80
Rot. Bonds8

About 2-(4-acetylphenoxy)-1-[7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone

2-(4-acetylphenoxy)-1-[7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone (PubChem CID 28634970) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-(4-acetylphenoxy)-1-[7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone.

Molecular Properties

Compound Name2-(4-acetylphenoxy)-1-[7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
PubChem CID28634970
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Name2-(4-acetylphenoxy)-1-[7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
SMILESCC(=O)c1ccc(OCC(=O)N2CCOc3ccc(CN4CCN(CCO)CC4)cc3C2)cc1
InChIInChI=1S/C26H33N3O5/c1-20(31)22-3-5-24(6-4-22)34-19-26(32)29-13-15-33-25-7-2-21(16-23(25)18-29)17-28-10-8-27(9-11-28)12-14-30/h2-7,16,30H,8-15,17-19H2,1H3
InChIKeyZMYRUBBQIGFUHY-UHFFFAOYSA-N
XLogP1.80
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-methylphenoxy)-1-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 29256748
1-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-fluorophenoxy)ethanone
CID 91912143
[7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
CID 29255605
2-(4-acetylphenoxy)-1-[7-[(1S)-1-hydroxy-3-phenylpropyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 42471683
[7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-prop-2-enoxyphenyl)methanone
CID 28697164
N-[[4-[2-(4-methoxyphenoxy)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)acetamide
CID 20975037
2-[4-[[4-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol
CID 45245551
2-(4-methoxyphenoxy)-1-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 50837905
2-[4-[[4-[(4-methylsulfanylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol
CID 126466975
2-[4-[[4-[[5-(hydroxymethyl)furan-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol
CID 118757614
1-[4-[[4-[5-(4-methoxyphenyl)furan-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 29253685
1-[7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(4-chlorophenyl)butan-1-one
CID 26343811

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenoxy)-1-[7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The IUPAC name of 2-(4-acetylphenoxy)-1-[7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone (CID 28634970) is 2-(4-acetylphenoxy)-1-[7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone.
What is the SMILES notation for 2-(4-acetylphenoxy)-1-[7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The canonical SMILES for 2-(4-acetylphenoxy)-1-[7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone is CC(=O)c1ccc(OCC(=O)N2CCOc3ccc(CN4CCN(CCO)CC4)cc3C2)cc1.
What is the InChIKey of 2-(4-acetylphenoxy)-1-[7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The InChIKey is ZMYRUBBQIGFUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-20(31)22-3-5-24(6-4-22)34-19-26(32)29-13-15-33-25-7-2-21(16-23(25)18-29)17-28-10-8-27(9-11-28)12-14-30/h2-7,16,30H,8-15,17-19H2,1H3.
What are the key properties of 2-(4-acetylphenoxy)-1-[7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
2-(4-acetylphenoxy)-1-[7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone has a molecular weight of 467.57 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylphenoxy)-1-[7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone is sourced from PubChem (CID 28634970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).