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

C23H33N3O3 — CID 26345264

IUPAC1-[4-[[4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)C2CCCCC2)CCO3)CC1
InChIInChI=1S/C23H33N3O3/c1-18(27)25-11-9-24(10-12-25)16-19-7-8-22-21(15-19)17-26(13-14-29-22)23(28)20-5-3-2-4-6-20/h7-8,15,20H,2-6,9-14,16-17H2,1H3
InChIKeyLZCDYNIURRNOHS-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.65
Rot. Bonds3

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

1-[4-[[4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 26345264) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-[4-[[4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
PubChem CID26345264
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name1-[4-[[4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)C2CCCCC2)CCO3)CC1
InChIInChI=1S/C23H33N3O3/c1-18(27)25-11-9-24(10-12-25)16-19-7-8-22-21(15-19)17-26(13-14-29-22)23(28)20-5-3-2-4-6-20/h7-8,15,20H,2-6,9-14,16-17H2,1H3
InChIKeyLZCDYNIURRNOHS-UHFFFAOYSA-N
XLogP2.65
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone (CID 26345264) is 1-[4-[[4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)C2CCCCC2)CCO3)CC1.
What is the InChIKey of 1-[4-[[4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is LZCDYNIURRNOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-18(27)25-11-9-24(10-12-25)16-19-7-8-22-21(15-19)17-26(13-14-29-22)23(28)20-5-3-2-4-6-20/h7-8,15,20H,2-6,9-14,16-17H2,1H3.
What are the key properties of 1-[4-[[4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone?
1-[4-[[4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 399.54 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 26345264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).