1-(2-oxoazepan-1-yl)-5-[4-(2-phenoxyphenyl)piperazin-1-yl]pentane-2,4-dione

C27H33N3O4 — CID 18738366

IUPAC1-(2-oxoazepan-1-yl)-5-[4-(2-phenoxyphenyl)piperazin-1-yl]pentane-2,4-dione
SMILESO=C(CC(=O)CN1CCCCCC1=O)CN1CCN(c2ccccc2Oc2ccccc2)CC1
InChIInChI=1S/C27H33N3O4/c31-22(19-23(32)21-30-14-8-2-5-13-27(30)33)20-28-15-17-29(18-16-28)25-11-6-7-12-26(25)34-24-9-3-1-4-10-24/h1,3-4,6-7,9-12H,2,5,8,13-21H2
InChIKeyAOVBGMGJGMOZLT-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.53
Rot. Bonds9

About 1-(2-oxoazepan-1-yl)-5-[4-(2-phenoxyphenyl)piperazin-1-yl]pentane-2,4-dione

1-(2-oxoazepan-1-yl)-5-[4-(2-phenoxyphenyl)piperazin-1-yl]pentane-2,4-dione (PubChem CID 18738366) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is 1-(2-oxoazepan-1-yl)-5-[4-(2-phenoxyphenyl)piperazin-1-yl]pentane-2,4-dione.

Molecular Properties

Compound Name1-(2-oxoazepan-1-yl)-5-[4-(2-phenoxyphenyl)piperazin-1-yl]pentane-2,4-dione
PubChem CID18738366
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name1-(2-oxoazepan-1-yl)-5-[4-(2-phenoxyphenyl)piperazin-1-yl]pentane-2,4-dione
SMILESO=C(CC(=O)CN1CCCCCC1=O)CN1CCN(c2ccccc2Oc2ccccc2)CC1
InChIInChI=1S/C27H33N3O4/c31-22(19-23(32)21-30-14-8-2-5-13-27(30)33)20-28-15-17-29(18-16-28)25-11-6-7-12-26(25)34-24-9-3-1-4-10-24/h1,3-4,6-7,9-12H,2,5,8,13-21H2
InChIKeyAOVBGMGJGMOZLT-UHFFFAOYSA-N
XLogP3.53
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(2-oxopiperidin-1-yl)-N-[2-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]ethyl]acetamide;hydroiodide
CID 10119252
4-(2-phenoxyphenyl)piperazine-1-carboxylic acid
CID 69365600
1-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]azocan-2-one
CID 15724479
2-(2-oxoazepan-1-yl)-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 30583518
2-(2-oxopiperidin-1-yl)-N-[2-[4-(2-propoxyphenyl)piperazin-1-yl]ethyl]acetamide;sulfuric acid
CID 70162263
butanedioic acid;1-[[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]methyl]piperidin-2-one
CID 46905409
N-cyclohexyl-4-(2-phenoxyphenyl)piperazine-1-carboxamide
CID 113080037
1-[[5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]thiophen-2-yl]methyl]piperidin-2-one
CID 10836245
3-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-1-amine
CID 21136388
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyrrolidin-2-one
CID 47520269
1-[2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-2-one
CID 72837856
N-(2-morpholin-4-ylphenyl)-2-(2-oxoazepan-1-yl)acetamide
CID 17497069

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxoazepan-1-yl)-5-[4-(2-phenoxyphenyl)piperazin-1-yl]pentane-2,4-dione?
The IUPAC name of 1-(2-oxoazepan-1-yl)-5-[4-(2-phenoxyphenyl)piperazin-1-yl]pentane-2,4-dione (CID 18738366) is 1-(2-oxoazepan-1-yl)-5-[4-(2-phenoxyphenyl)piperazin-1-yl]pentane-2,4-dione.
What is the SMILES notation for 1-(2-oxoazepan-1-yl)-5-[4-(2-phenoxyphenyl)piperazin-1-yl]pentane-2,4-dione?
The canonical SMILES for 1-(2-oxoazepan-1-yl)-5-[4-(2-phenoxyphenyl)piperazin-1-yl]pentane-2,4-dione is O=C(CC(=O)CN1CCCCCC1=O)CN1CCN(c2ccccc2Oc2ccccc2)CC1.
What is the InChIKey of 1-(2-oxoazepan-1-yl)-5-[4-(2-phenoxyphenyl)piperazin-1-yl]pentane-2,4-dione?
The InChIKey is AOVBGMGJGMOZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c31-22(19-23(32)21-30-14-8-2-5-13-27(30)33)20-28-15-17-29(18-16-28)25-11-6-7-12-26(25)34-24-9-3-1-4-10-24/h1,3-4,6-7,9-12H,2,5,8,13-21H2.
What are the key properties of 1-(2-oxoazepan-1-yl)-5-[4-(2-phenoxyphenyl)piperazin-1-yl]pentane-2,4-dione?
1-(2-oxoazepan-1-yl)-5-[4-(2-phenoxyphenyl)piperazin-1-yl]pentane-2,4-dione has a molecular weight of 463.58 g/mol, XLogP of 3.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxoazepan-1-yl)-5-[4-(2-phenoxyphenyl)piperazin-1-yl]pentane-2,4-dione is sourced from PubChem (CID 18738366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).