1-[3-(2-chlorophenyl)propanoyl]-4-(2-piperidin-1-ylethyl)-1,4-diazepan-5-one

C21H30ClN3O2 — CID 28786188

IUPAC1-[3-(2-chlorophenyl)propanoyl]-4-(2-piperidin-1-ylethyl)-1,4-diazepan-5-one
SMILESO=C(CCc1ccccc1Cl)N1CCC(=O)N(CCN2CCCCC2)CC1
InChIInChI=1S/C21H30ClN3O2/c22-19-7-3-2-6-18(19)8-9-20(26)24-13-10-21(27)25(17-16-24)15-14-23-11-4-1-5-12-23/h2-3,6-7H,1,4-5,8-17H2
InChIKeyFQOMJLYSTKEGMD-UHFFFAOYSA-N
MW391.94 g/mol
LogP2.82
Rot. Bonds6

About 1-[3-(2-chlorophenyl)propanoyl]-4-(2-piperidin-1-ylethyl)-1,4-diazepan-5-one

1-[3-(2-chlorophenyl)propanoyl]-4-(2-piperidin-1-ylethyl)-1,4-diazepan-5-one (PubChem CID 28786188) has the molecular formula C21H30ClN3O2 and a molecular weight of 391.94 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)propanoyl]-4-(2-piperidin-1-ylethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[3-(2-chlorophenyl)propanoyl]-4-(2-piperidin-1-ylethyl)-1,4-diazepan-5-one
PubChem CID28786188
Molecular FormulaC21H30ClN3O2
Molecular Weight391.94 g/mol
Exact Mass391.20
IUPAC Name1-[3-(2-chlorophenyl)propanoyl]-4-(2-piperidin-1-ylethyl)-1,4-diazepan-5-one
SMILESO=C(CCc1ccccc1Cl)N1CCC(=O)N(CCN2CCCCC2)CC1
InChIInChI=1S/C21H30ClN3O2/c22-19-7-3-2-6-18(19)8-9-20(26)24-13-10-21(27)25(17-16-24)15-14-23-11-4-1-5-12-23/h2-3,6-7H,1,4-5,8-17H2
InChIKeyFQOMJLYSTKEGMD-UHFFFAOYSA-N
XLogP2.82
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-chlorophenyl)-1-[4-(3-hydroxy-3-methylbutyl)-1,4-diazepan-1-yl]propan-1-one
CID 137341785
3-(2-chlorophenyl)-1-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one
CID 95759398
3-(2-chlorophenyl)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propan-1-one
CID 94719688
3-(2-chlorophenyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 51252212
7-(2-chlorophenyl)-1-pyrrolidin-1-ylheptan-1-one
CID 155511120
1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(2-chlorophenyl)ethanone
CID 63394834
1-[4-[3-(2-chlorophenyl)propanoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 55564526
3-(2-chlorophenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 93032761
1-[3-(2-chlorophenyl)propanoyl]-N-phenylpiperidine-4-carboxamide
CID 34081968
1-(4-phenylbutanoyl)-4-propyl-1,4-diazepan-5-one
CID 26280630
1-[3-oxo-3-[4-(2-phenoxyethyl)piperazin-1-yl]propyl]piperidin-2-one
CID 70755856
4-(2-chlorophenyl)-1-piperazin-1-ylbutan-1-one
CID 83924216

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenyl)propanoyl]-4-(2-piperidin-1-ylethyl)-1,4-diazepan-5-one?
The IUPAC name of 1-[3-(2-chlorophenyl)propanoyl]-4-(2-piperidin-1-ylethyl)-1,4-diazepan-5-one (CID 28786188) is 1-[3-(2-chlorophenyl)propanoyl]-4-(2-piperidin-1-ylethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-[3-(2-chlorophenyl)propanoyl]-4-(2-piperidin-1-ylethyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-[3-(2-chlorophenyl)propanoyl]-4-(2-piperidin-1-ylethyl)-1,4-diazepan-5-one is O=C(CCc1ccccc1Cl)N1CCC(=O)N(CCN2CCCCC2)CC1.
What is the InChIKey of 1-[3-(2-chlorophenyl)propanoyl]-4-(2-piperidin-1-ylethyl)-1,4-diazepan-5-one?
The InChIKey is FQOMJLYSTKEGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O2/c22-19-7-3-2-6-18(19)8-9-20(26)24-13-10-21(27)25(17-16-24)15-14-23-11-4-1-5-12-23/h2-3,6-7H,1,4-5,8-17H2.
What are the key properties of 1-[3-(2-chlorophenyl)propanoyl]-4-(2-piperidin-1-ylethyl)-1,4-diazepan-5-one?
1-[3-(2-chlorophenyl)propanoyl]-4-(2-piperidin-1-ylethyl)-1,4-diazepan-5-one has a molecular weight of 391.94 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenyl)propanoyl]-4-(2-piperidin-1-ylethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 28786188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).