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

C24H35N5O2 — CID 118758853

IUPAC1-[4-[[4-[(2-butyl-1H-imidazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
SMILESCCCCc1ncc(CN2CCOc3ccc(CN4CCN(C(C)=O)CC4)cc3C2)[nH]1
InChIInChI=1S/C24H35N5O2/c1-3-4-5-24-25-15-22(26-24)18-28-12-13-31-23-7-6-20(14-21(23)17-28)16-27-8-10-29(11-9-27)19(2)30/h6-7,14-15H,3-5,8-13,16-18H2,1-2H3,(H,25,26)
InChIKeyFNJGFCJWIURGFF-UHFFFAOYSA-N
MW425.58 g/mol
LogP2.81
Rot. Bonds7

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

1-[4-[[4-[(2-butyl-1H-imidazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 118758853) has the molecular formula C24H35N5O2 and a molecular weight of 425.58 g/mol. Its IUPAC name is 1-[4-[[4-[(2-butyl-1H-imidazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-[(2-butyl-1H-imidazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
PubChem CID118758853
Molecular FormulaC24H35N5O2
Molecular Weight425.58 g/mol
Exact Mass425.28
IUPAC Name1-[4-[[4-[(2-butyl-1H-imidazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
SMILESCCCCc1ncc(CN2CCOc3ccc(CN4CCN(C(C)=O)CC4)cc3C2)[nH]1
InChIInChI=1S/C24H35N5O2/c1-3-4-5-24-25-15-22(26-24)18-28-12-13-31-23-7-6-20(14-21(23)17-28)16-27-8-10-29(11-9-27)19(2)30/h6-7,14-15H,3-5,8-13,16-18H2,1-2H3,(H,25,26)
InChIKeyFNJGFCJWIURGFF-UHFFFAOYSA-N
XLogP2.81
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[4-[[4-(1-benzothiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 126464265
1-[4-[[4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 26345264
1-[7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-(4-chlorophenyl)butan-1-one
CID 26343811
1-[4-[[4-(1H-indole-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 126464489
1-[4-[[4-(2-chloropyridine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 118755947
1-[4-[[4-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 29088212
3-[7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2,3-dihydroinden-1-one
CID 126463787
1-[7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
CID 126465058
1-[4-[[4-(imidazo[1,2-a]pyridine-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 29219520
4-[(5-ethylfuran-2-yl)methyl]-7-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 126462983
1-[5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone
CID 55825991
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[(2-butyl-1H-imidazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-[(2-butyl-1H-imidazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone (CID 118758853) is 1-[4-[[4-[(2-butyl-1H-imidazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-[(2-butyl-1H-imidazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-[(2-butyl-1H-imidazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone is CCCCc1ncc(CN2CCOc3ccc(CN4CCN(C(C)=O)CC4)cc3C2)[nH]1.
What is the InChIKey of 1-[4-[[4-[(2-butyl-1H-imidazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is FNJGFCJWIURGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O2/c1-3-4-5-24-25-15-22(26-24)18-28-12-13-31-23-7-6-20(14-21(23)17-28)16-27-8-10-29(11-9-27)19(2)30/h6-7,14-15H,3-5,8-13,16-18H2,1-2H3,(H,25,26).
What are the key properties of 1-[4-[[4-[(2-butyl-1H-imidazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone?
1-[4-[[4-[(2-butyl-1H-imidazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 425.58 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[(2-butyl-1H-imidazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 118758853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).