4-[2-(2,6-dichlorophenyl)acetyl]-1,4-diazepan-2-one

C13H14Cl2N2O2 — CID 62898920

IUPAC4-[2-(2,6-dichlorophenyl)acetyl]-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)Cc2c(Cl)cccc2Cl)CCCN1
InChIInChI=1S/C13H14Cl2N2O2/c14-10-3-1-4-11(15)9(10)7-13(19)17-6-2-5-16-12(18)8-17/h1,3-4H,2,5-8H2,(H,16,18)
InChIKeyGRTPQLHZOXKIKC-UHFFFAOYSA-N
MW301.17 g/mol
LogP1.88
Rot. Bonds2

About 4-[2-(2,6-dichlorophenyl)acetyl]-1,4-diazepan-2-one

4-[2-(2,6-dichlorophenyl)acetyl]-1,4-diazepan-2-one (PubChem CID 62898920) has the molecular formula C13H14Cl2N2O2 and a molecular weight of 301.17 g/mol. Its IUPAC name is 4-[2-(2,6-dichlorophenyl)acetyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-(2,6-dichlorophenyl)acetyl]-1,4-diazepan-2-one
PubChem CID62898920
Molecular FormulaC13H14Cl2N2O2
Molecular Weight301.17 g/mol
Exact Mass300.04
IUPAC Name4-[2-(2,6-dichlorophenyl)acetyl]-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)Cc2c(Cl)cccc2Cl)CCCN1
InChIInChI=1S/C13H14Cl2N2O2/c14-10-3-1-4-11(15)9(10)7-13(19)17-6-2-5-16-12(18)8-17/h1,3-4H,2,5-8H2,(H,16,18)
InChIKeyGRTPQLHZOXKIKC-UHFFFAOYSA-N
XLogP1.88
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-N-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethyl]benzamide
CID 62898768
4-(2-thiophen-2-ylacetyl)-1,4-diazepan-2-one
CID 62897971
4-(2-pyridin-2-ylacetyl)-1,4-diazepan-2-one
CID 65361208
4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,4-diazepan-2-one
CID 62897203
4-[3-(3-chloro-4-methylphenyl)propanoyl]-1,4-diazepan-2-one
CID 62897024
4-[2-(3-methylphenyl)acetyl]piperazin-2-one
CID 55126787
4-chloro-N-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethyl]benzamide
CID 64722179
4-(2-pyridin-2-ylacetyl)piperazin-2-one
CID 62850564
4-[3-(2-oxo-1-pyridinyl)propanoyl]-1,4-diazepan-2-one
CID 62898319
4-[(2,6-dichlorophenyl)methyl]piperazin-2-one
CID 8962883
4-(2,6-dimethylbenzoyl)-1,4-diazepan-2-one
CID 113258340
4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one
CID 62897426

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-dichlorophenyl)acetyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[2-(2,6-dichlorophenyl)acetyl]-1,4-diazepan-2-one (CID 62898920) is 4-[2-(2,6-dichlorophenyl)acetyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-(2,6-dichlorophenyl)acetyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-(2,6-dichlorophenyl)acetyl]-1,4-diazepan-2-one is O=C1CN(C(=O)Cc2c(Cl)cccc2Cl)CCCN1.
What is the InChIKey of 4-[2-(2,6-dichlorophenyl)acetyl]-1,4-diazepan-2-one?
The InChIKey is GRTPQLHZOXKIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O2/c14-10-3-1-4-11(15)9(10)7-13(19)17-6-2-5-16-12(18)8-17/h1,3-4H,2,5-8H2,(H,16,18).
What are the key properties of 4-[2-(2,6-dichlorophenyl)acetyl]-1,4-diazepan-2-one?
4-[2-(2,6-dichlorophenyl)acetyl]-1,4-diazepan-2-one has a molecular weight of 301.17 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-dichlorophenyl)acetyl]-1,4-diazepan-2-one is sourced from PubChem (CID 62898920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).