2-(4-methoxyphenoxy)-1-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone

C26H27NO5 — CID 50837905

IUPAC2-(4-methoxyphenoxy)-1-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
SMILESCOc1ccc(OCC(=O)N2CCOc3ccc(COCc4ccccc4)cc3C2)cc1
InChIInChI=1S/C26H27NO5/c1-29-23-8-10-24(11-9-23)32-19-26(28)27-13-14-31-25-12-7-21(15-22(25)16-27)18-30-17-20-5-3-2-4-6-20/h2-12,15H,13-14,16-19H2,1H3
InChIKeyDHEAAOHCTSKSBG-UHFFFAOYSA-N
MW433.50 g/mol
LogP4.21
Rot. Bonds8

About 2-(4-methoxyphenoxy)-1-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone

2-(4-methoxyphenoxy)-1-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone (PubChem CID 50837905) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)-1-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)-1-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
PubChem CID50837905
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Name2-(4-methoxyphenoxy)-1-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
SMILESCOc1ccc(OCC(=O)N2CCOc3ccc(COCc4ccccc4)cc3C2)cc1
InChIInChI=1S/C26H27NO5/c1-29-23-8-10-24(11-9-23)32-19-26(28)27-13-14-31-25-12-7-21(15-22(25)16-27)18-30-17-20-5-3-2-4-6-20/h2-12,15H,13-14,16-19H2,1H3
InChIKeyDHEAAOHCTSKSBG-UHFFFAOYSA-N
XLogP4.21
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-methoxyphenoxy)-1-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone with MolForge

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Related Compounds

1-[7-(methoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-methoxyphenyl)ethanone
CID 90383727
N-[[4-[2-(4-methoxyphenoxy)acetyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N-(4-methylphenyl)acetamide
CID 20975037
7-[(4-chlorophenyl)methoxymethyl]-N-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837945
1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(4-methoxyphenyl)ethanone
CID 50840918
cyclohexyl-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 46394340
[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methoxyphenyl)methanone
CID 144692530
1-[7-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-fluorophenoxy)ethanone
CID 91912143
2-(4-acetylphenoxy)-1-[7-[(1S)-1-hydroxy-3-phenylpropyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 42471683
4-(3-methoxyphenyl)sulfonyl-7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837615
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
N-(2,4-dimethoxyphenyl)-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837948
2-(4-acetylphenoxy)-1-[7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 28634970

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)-1-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The IUPAC name of 2-(4-methoxyphenoxy)-1-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone (CID 50837905) is 2-(4-methoxyphenoxy)-1-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone.
What is the SMILES notation for 2-(4-methoxyphenoxy)-1-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The canonical SMILES for 2-(4-methoxyphenoxy)-1-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone is COc1ccc(OCC(=O)N2CCOc3ccc(COCc4ccccc4)cc3C2)cc1.
What is the InChIKey of 2-(4-methoxyphenoxy)-1-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The InChIKey is DHEAAOHCTSKSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c1-29-23-8-10-24(11-9-23)32-19-26(28)27-13-14-31-25-12-7-21(15-22(25)16-27)18-30-17-20-5-3-2-4-6-20/h2-12,15H,13-14,16-19H2,1H3.
What are the key properties of 2-(4-methoxyphenoxy)-1-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
2-(4-methoxyphenoxy)-1-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone has a molecular weight of 433.50 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)-1-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone is sourced from PubChem (CID 50837905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).