2-(4-methylphenoxy)-1-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone

C29H34N4O3 — CID 29256748

IUPAC2-(4-methylphenoxy)-1-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCOc3ccc(CN4CCN(Cc5ccccn5)CC4)cc3C2)cc1
InChIInChI=1S/C29H34N4O3/c1-23-5-8-27(9-6-23)36-22-29(34)33-16-17-35-28-10-7-24(18-25(28)20-33)19-31-12-14-32(15-13-31)21-26-4-2-3-11-30-26/h2-11,18H,12-17,19-22H2,1H3
InChIKeyWRTHJIYSWIQBOE-UHFFFAOYSA-N
MW486.62 g/mol
LogP3.51
Rot. Bonds7

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

2-(4-methylphenoxy)-1-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone (PubChem CID 29256748) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-1-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylphenoxy)-1-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
PubChem CID29256748
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Name2-(4-methylphenoxy)-1-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCOc3ccc(CN4CCN(Cc5ccccn5)CC4)cc3C2)cc1
InChIInChI=1S/C29H34N4O3/c1-23-5-8-27(9-6-23)36-22-29(34)33-16-17-35-28-10-7-24(18-25(28)20-33)19-31-12-14-32(15-13-31)21-26-4-2-3-11-30-26/h2-11,18H,12-17,19-22H2,1H3
InChIKeyWRTHJIYSWIQBOE-UHFFFAOYSA-N
XLogP3.51
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(4-methylphenoxy)-1-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-methyl-1,2-oxazol-3-yl)-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 118756899
2-(2,6-difluorophenyl)-1-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 118755354
2-(4-acetylphenoxy)-1-[7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 28634970
1-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-fluorophenoxy)ethanone
CID 91912143
N-[[4-[2-(4-methoxyphenoxy)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)acetamide
CID 20975037
2-(4-methoxyphenoxy)-1-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 50837905
4-cyclobutyl-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 126463539
4-(3-phenylpropyl)-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 30726164
2-(3-methylphenoxy)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid
CID 2881898
2-[4-[[4-[(4-pyrimidin-2-yloxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanol
CID 45245551
7-[(4-phenylmethoxypiperidin-1-yl)methyl]-4-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 26331674
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 15055623

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-1-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The IUPAC name of 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) is 2-(4-methylphenoxy)-1-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone.
What is the SMILES notation for 2-(4-methylphenoxy)-1-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The canonical SMILES for 2-(4-methylphenoxy)-1-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone is Cc1ccc(OCC(=O)N2CCOc3ccc(CN4CCN(Cc5ccccn5)CC4)cc3C2)cc1.
What is the InChIKey of 2-(4-methylphenoxy)-1-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The InChIKey is WRTHJIYSWIQBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-23-5-8-27(9-6-23)36-22-29(34)33-16-17-35-28-10-7-24(18-25(28)20-33)19-31-12-14-32(15-13-31)21-26-4-2-3-11-30-26/h2-11,18H,12-17,19-22H2,1H3.
What are the key properties of 2-(4-methylphenoxy)-1-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
2-(4-methylphenoxy)-1-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone has a molecular weight of 486.62 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)-1-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone is sourced from PubChem (CID 29256748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).