[4-(2-chloro-5-ethylbenzoyl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone

C21H22ClFN2O2 — CID 167851258

IUPAC[4-(2-chloro-5-ethylbenzoyl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
SMILESCCc1ccc(Cl)c(C(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C21H22ClFN2O2/c1-2-15-4-9-19(22)18(14-15)21(27)25-11-3-10-24(12-13-25)20(26)16-5-7-17(23)8-6-16/h4-9,14H,2-3,10-13H2,1H3
InChIKeyNFJMDXXFLKJBRG-UHFFFAOYSA-N
MW388.87 g/mol
LogP4.03
Rot. Bonds3

About [4-(2-chloro-5-ethylbenzoyl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone

[4-(2-chloro-5-ethylbenzoyl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone (PubChem CID 167851258) has the molecular formula C21H22ClFN2O2 and a molecular weight of 388.87 g/mol. Its IUPAC name is [4-(2-chloro-5-ethylbenzoyl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(2-chloro-5-ethylbenzoyl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
PubChem CID167851258
Molecular FormulaC21H22ClFN2O2
Molecular Weight388.87 g/mol
Exact Mass388.14
IUPAC Name[4-(2-chloro-5-ethylbenzoyl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
SMILESCCc1ccc(Cl)c(C(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C21H22ClFN2O2/c1-2-15-4-9-19(22)18(14-15)21(27)25-11-3-10-24(12-13-25)20(26)16-5-7-17(23)8-6-16/h4-9,14H,2-3,10-13H2,1H3
InChIKeyNFJMDXXFLKJBRG-UHFFFAOYSA-N
XLogP4.03
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [4-(2-chloro-5-ethylbenzoyl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone with MolForge

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Related Compounds

[4-(2-chloro-5-methylsulfanylbenzoyl)piperazin-1-yl]-(4-ethylphenyl)methanone
CID 32770596
(3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23879138
[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 36505256
ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798379
[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone
CID 108545969
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)-2-methylpropan-1-one
CID 167757594
4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid
CID 67493364
2,2,2-trifluoro-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108543635
[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 108543875
(2,5-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87029906
[4-(aminomethyl)phenyl]-[4-(4-fluorobenzoyl)piperazin-1-yl]methanone
CID 119281929
[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 46413225

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-5-ethylbenzoyl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [4-(2-chloro-5-ethylbenzoyl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone (CID 167851258) is [4-(2-chloro-5-ethylbenzoyl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4-(2-chloro-5-ethylbenzoyl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4-(2-chloro-5-ethylbenzoyl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone is CCc1ccc(Cl)c(C(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)c1.
What is the InChIKey of [4-(2-chloro-5-ethylbenzoyl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is NFJMDXXFLKJBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O2/c1-2-15-4-9-19(22)18(14-15)21(27)25-11-3-10-24(12-13-25)20(26)16-5-7-17(23)8-6-16/h4-9,14H,2-3,10-13H2,1H3.
What are the key properties of [4-(2-chloro-5-ethylbenzoyl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone?
[4-(2-chloro-5-ethylbenzoyl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 388.87 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-5-ethylbenzoyl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 167851258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).