[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone

C21H23ClN2O3 — CID 108546198

IUPAC[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCCN(C(=O)c2ccccc2C)CC1
InChIInChI=1S/C21H23ClN2O3/c1-15-6-3-4-7-17(15)20(25)23-10-5-11-24(13-12-23)21(26)18-14-16(22)8-9-19(18)27-2/h3-4,6-9,14H,5,10-13H2,1-2H3
InChIKeyPOKIPPUQJAWLNA-UHFFFAOYSA-N
MW386.88 g/mol
LogP3.65
Rot. Bonds3

About [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone

[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone (PubChem CID 108546198) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone
PubChem CID108546198
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCCN(C(=O)c2ccccc2C)CC1
InChIInChI=1S/C21H23ClN2O3/c1-15-6-3-4-7-17(15)20(25)23-10-5-11-24(13-12-23)21(26)18-14-16(22)8-9-19(18)27-2/h3-4,6-9,14H,5,10-13H2,1-2H3
InChIKeyPOKIPPUQJAWLNA-UHFFFAOYSA-N
XLogP3.65
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone
CID 108546172
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone
CID 108545174
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110807318
[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 108535373
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 110807734
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 108546186
methyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate
CID 110803250
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 108546179
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 80666336
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108546189
(5-chloro-2-methoxyphenyl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 71822598
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 967184

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone?
The IUPAC name of [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone (CID 108546198) is [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone is COc1ccc(Cl)cc1C(=O)N1CCCN(C(=O)c2ccccc2C)CC1.
What is the InChIKey of [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone?
The InChIKey is POKIPPUQJAWLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-15-6-3-4-7-17(15)20(25)23-10-5-11-24(13-12-23)21(26)18-14-16(22)8-9-19(18)27-2/h3-4,6-9,14H,5,10-13H2,1-2H3.
What are the key properties of [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone?
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone has a molecular weight of 386.88 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 108546198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).