1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethoxy)ethanone

C17H22ClFN2O4 — CID 108548062

IUPAC1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethoxy)ethanone
SMILESCOCCOCC(=O)N1CCCN(C(=O)c2c(F)cccc2Cl)CC1
InChIInChI=1S/C17H22ClFN2O4/c1-24-10-11-25-12-15(22)20-6-3-7-21(9-8-20)17(23)16-13(18)4-2-5-14(16)19/h2,4-5H,3,6-12H2,1H3
InChIKeyWOKFEXNEUWIEFV-UHFFFAOYSA-N
MW372.82 g/mol
LogP1.82
Rot. Bonds6

About 1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethoxy)ethanone

1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethoxy)ethanone (PubChem CID 108548062) has the molecular formula C17H22ClFN2O4 and a molecular weight of 372.82 g/mol. Its IUPAC name is 1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethoxy)ethanone.

Molecular Properties

Compound Name1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethoxy)ethanone
PubChem CID108548062
Molecular FormulaC17H22ClFN2O4
Molecular Weight372.82 g/mol
Exact Mass372.13
IUPAC Name1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethoxy)ethanone
SMILESCOCCOCC(=O)N1CCCN(C(=O)c2c(F)cccc2Cl)CC1
InChIInChI=1S/C17H22ClFN2O4/c1-24-10-11-25-12-15(22)20-6-3-7-21(9-8-20)17(23)16-13(18)4-2-5-14(16)19/h2,4-5H,3,6-12H2,1H3
InChIKeyWOKFEXNEUWIEFV-UHFFFAOYSA-N
XLogP1.82
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.82
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 108544564
1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2,3-dimethylphenoxy)ethanone
CID 108546567
(2-chloro-6-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone
CID 137345496
1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 110365555
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-methoxyethoxy)ethanone
CID 108547755
1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone
CID 108536017
2-amino-1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]ethanone;hydrochloride
CID 119307920
1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 110818429
(3R)-3-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 97045328
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 108544165
4-(2-chlorophenoxy)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 108547056
1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethylphenoxy)ethanone
CID 108534635

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethoxy)ethanone?
The IUPAC name of 1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethoxy)ethanone (CID 108548062) is 1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethoxy)ethanone.
What is the SMILES notation for 1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethoxy)ethanone?
The canonical SMILES for 1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethoxy)ethanone is COCCOCC(=O)N1CCCN(C(=O)c2c(F)cccc2Cl)CC1.
What is the InChIKey of 1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethoxy)ethanone?
The InChIKey is WOKFEXNEUWIEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2O4/c1-24-10-11-25-12-15(22)20-6-3-7-21(9-8-20)17(23)16-13(18)4-2-5-14(16)19/h2,4-5H,3,6-12H2,1H3.
What are the key properties of 1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethoxy)ethanone?
1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethoxy)ethanone has a molecular weight of 372.82 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethoxy)ethanone is sourced from PubChem (CID 108548062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).