1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2,3-dimethylphenoxy)ethanone

C22H24ClFN2O3 — CID 108546567

IUPAC1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2,3-dimethylphenoxy)ethanone
SMILESCc1cccc(OCC(=O)N2CCCN(C(=O)c3c(F)cccc3Cl)CC2)c1C
InChIInChI=1S/C22H24ClFN2O3/c1-15-6-3-9-19(16(15)2)29-14-20(27)25-10-5-11-26(13-12-25)22(28)21-17(23)7-4-8-18(21)24/h3-4,6-9H,5,10-14H2,1-2H3
InChIKeyLINMNWWXLLZWEL-UHFFFAOYSA-N
MW418.90 g/mol
LogP3.85
Rot. Bonds4

About 1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2,3-dimethylphenoxy)ethanone

1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2,3-dimethylphenoxy)ethanone (PubChem CID 108546567) has the molecular formula C22H24ClFN2O3 and a molecular weight of 418.90 g/mol. Its IUPAC name is 1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2,3-dimethylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2,3-dimethylphenoxy)ethanone
PubChem CID108546567
Molecular FormulaC22H24ClFN2O3
Molecular Weight418.90 g/mol
Exact Mass418.15
IUPAC Name1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2,3-dimethylphenoxy)ethanone
SMILESCc1cccc(OCC(=O)N2CCCN(C(=O)c3c(F)cccc3Cl)CC2)c1C
InChIInChI=1S/C22H24ClFN2O3/c1-15-6-3-9-19(16(15)2)29-14-20(27)25-10-5-11-26(13-12-25)22(28)21-17(23)7-4-8-18(21)24/h3-4,6-9H,5,10-14H2,1-2H3
InChIKeyLINMNWWXLLZWEL-UHFFFAOYSA-N
XLogP3.85
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2,3-dimethylphenoxy)ethanone with MolForge

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Related Compounds

1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone
CID 108536017
2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546513
1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethylphenoxy)ethanone
CID 108534635
2-(2,3-dimethylphenoxy)-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone
CID 108533699
1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 110365555
[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-methoxyethoxy)ethanone
CID 108548062
2-(2,3-dimethylphenoxy)-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone
CID 108535738
1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 110818429
2-(2,3-dimethylphenoxy)-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108546530
1-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108535733
2-[2-(azetidin-1-yl)-2-oxoethoxy]-6-fluorobenzoic acid
CID 107014105

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2,3-dimethylphenoxy)ethanone?
The IUPAC name of 1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2,3-dimethylphenoxy)ethanone (CID 108546567) is 1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2,3-dimethylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2,3-dimethylphenoxy)ethanone?
The canonical SMILES for 1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2,3-dimethylphenoxy)ethanone is Cc1cccc(OCC(=O)N2CCCN(C(=O)c3c(F)cccc3Cl)CC2)c1C.
What is the InChIKey of 1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2,3-dimethylphenoxy)ethanone?
The InChIKey is LINMNWWXLLZWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN2O3/c1-15-6-3-9-19(16(15)2)29-14-20(27)25-10-5-11-26(13-12-25)22(28)21-17(23)7-4-8-18(21)24/h3-4,6-9H,5,10-14H2,1-2H3.
What are the key properties of 1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2,3-dimethylphenoxy)ethanone?
1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2,3-dimethylphenoxy)ethanone has a molecular weight of 418.90 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2,3-dimethylphenoxy)ethanone is sourced from PubChem (CID 108546567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).