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

C24H29NO3 — CID 46394340

IUPACcyclohexyl-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESO=C(C1CCCCC1)N1CCOc2ccc(COCc3ccccc3)cc2C1
InChIInChI=1S/C24H29NO3/c26-24(21-9-5-2-6-10-21)25-13-14-28-23-12-11-20(15-22(23)16-25)18-27-17-19-7-3-1-4-8-19/h1,3-4,7-8,11-12,15,21H,2,5-6,9-10,13-14,16-18H2
InChIKeyMTEJPJAYENZMIO-UHFFFAOYSA-N
MW379.50 g/mol
LogP4.70
Rot. Bonds5

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

cyclohexyl-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 46394340) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is cyclohexyl-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID46394340
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Namecyclohexyl-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESO=C(C1CCCCC1)N1CCOc2ccc(COCc3ccccc3)cc2C1
InChIInChI=1S/C24H29NO3/c26-24(21-9-5-2-6-10-21)25-13-14-28-23-12-11-20(15-22(23)16-25)18-27-17-19-7-3-1-4-8-19/h1,3-4,7-8,11-12,15,21H,2,5-6,9-10,13-14,16-18H2
InChIKeyMTEJPJAYENZMIO-UHFFFAOYSA-N
XLogP4.70
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[[4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 26345264
2-(4-methoxyphenoxy)-1-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 50837905
N-tert-butyl-7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837923
4-benzylsulfonyl-7-[(4-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837842
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 110801124
1-[(2S)-2-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrolidin-1-yl]ethanone
CID 42239153
3-[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N,N-diethylpropanamide
CID 91921100
[7-(1-hydroxy-3-phenylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylazepan-2-yl)methanone
CID 56859309
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 110801709
[7-[(2-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone
CID 46394330
N-[(3-fluorophenyl)methyl]-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837858
4-(3-methoxyphenyl)sulfonyl-7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837615

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of cyclohexyl-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 46394340) is cyclohexyl-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for cyclohexyl-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for cyclohexyl-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is O=C(C1CCCCC1)N1CCOc2ccc(COCc3ccccc3)cc2C1.
What is the InChIKey of cyclohexyl-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is MTEJPJAYENZMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO3/c26-24(21-9-5-2-6-10-21)25-13-14-28-23-12-11-20(15-22(23)16-25)18-27-17-19-7-3-1-4-8-19/h1,3-4,7-8,11-12,15,21H,2,5-6,9-10,13-14,16-18H2.
What are the key properties of cyclohexyl-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
cyclohexyl-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 379.50 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 46394340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).