1-[7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(2-ethylimidazol-1-yl)propan-1-one

C24H33N5O3 — CID 126465058

IUPAC1-[7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
SMILESCCc1nccn1CCC(=O)N1CCOc2ccc(CN3CCN(C(C)=O)CC3)cc2C1
InChIInChI=1S/C24H33N5O3/c1-3-23-25-7-9-28(23)8-6-24(31)29-14-15-32-22-5-4-20(16-21(22)18-29)17-26-10-12-27(13-11-26)19(2)30/h4-5,7,9,16H,3,6,8,10-15,17-18H2,1-2H3
InChIKeyUGZYSABUCAPIKM-UHFFFAOYSA-N
MW439.56 g/mol
LogP1.92
Rot. Bonds6

About 1-[7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(2-ethylimidazol-1-yl)propan-1-one

1-[7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(2-ethylimidazol-1-yl)propan-1-one (PubChem CID 126465058) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 1-[7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(2-ethylimidazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
PubChem CID126465058
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name1-[7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
SMILESCCc1nccn1CCC(=O)N1CCOc2ccc(CN3CCN(C(C)=O)CC3)cc2C1
InChIInChI=1S/C24H33N5O3/c1-3-23-25-7-9-28(23)8-6-24(31)29-14-15-32-22-5-4-20(16-21(22)18-29)17-26-10-12-27(13-11-26)19(2)30/h4-5,7,9,16H,3,6,8,10-15,17-18H2,1-2H3
InChIKeyUGZYSABUCAPIKM-UHFFFAOYSA-N
XLogP1.92
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-(2-chloropyridine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 118755947
1-[4-[[4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 26345264
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
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
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
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-[4-[[4-(1H-indole-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 126464489
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
1-(5-ethyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-3-(2-propan-2-ylimidazol-1-yl)propan-1-one
CID 110069095
1-[4-[[4-(1-benzothiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 126464265
3-[7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2,3-dihydroinden-1-one
CID 126463787

Frequently Asked Questions

What is the IUPAC name of 1-[7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(2-ethylimidazol-1-yl)propan-1-one?
The IUPAC name of 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) is 1-[7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(2-ethylimidazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(2-ethylimidazol-1-yl)propan-1-one?
The canonical SMILES for 1-[7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(2-ethylimidazol-1-yl)propan-1-one is CCc1nccn1CCC(=O)N1CCOc2ccc(CN3CCN(C(C)=O)CC3)cc2C1.
What is the InChIKey of 1-[7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(2-ethylimidazol-1-yl)propan-1-one?
The InChIKey is UGZYSABUCAPIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-3-23-25-7-9-28(23)8-6-24(31)29-14-15-32-22-5-4-20(16-21(22)18-29)17-26-10-12-27(13-11-26)19(2)30/h4-5,7,9,16H,3,6,8,10-15,17-18H2,1-2H3.
What are the key properties of 1-[7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(2-ethylimidazol-1-yl)propan-1-one?
1-[7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(2-ethylimidazol-1-yl)propan-1-one has a molecular weight of 439.56 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[(4-acetylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(2-ethylimidazol-1-yl)propan-1-one is sourced from PubChem (CID 126465058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).