[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone

C20H20Cl2N2O3 — CID 108545174

IUPAC[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H20Cl2N2O3/c1-27-18-7-6-16(22)13-17(18)20(26)24-9-3-8-23(10-11-24)19(25)14-4-2-5-15(21)12-14/h2,4-7,12-13H,3,8-11H2,1H3
InChIKeyROQBHORAZXHSJD-UHFFFAOYSA-N
MW407.30 g/mol
LogP3.99
Rot. Bonds3

About [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone

[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone (PubChem CID 108545174) has the molecular formula C20H20Cl2N2O3 and a molecular weight of 407.30 g/mol. Its IUPAC name is [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone
PubChem CID108545174
Molecular FormulaC20H20Cl2N2O3
Molecular Weight407.30 g/mol
Exact Mass406.09
IUPAC Name[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H20Cl2N2O3/c1-27-18-7-6-16(22)13-17(18)20(26)24-9-3-8-23(10-11-24)19(25)14-4-2-5-15(21)12-14/h2,4-7,12-13H,3,8-11H2,1H3
InChIKeyROQBHORAZXHSJD-UHFFFAOYSA-N
XLogP3.99
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 33000048
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone
CID 108546198
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 108546179
[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 108535373
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone
CID 108546172
[3-(5-chloro-2-methoxyphenyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 118774871
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110807318
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 108546186
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 110807734
methyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate
CID 110803250
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 80666336
(4-chlorophenyl)-[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]methanone
CID 110802853

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone?
The IUPAC name of [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone (CID 108545174) is [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone.
What is the SMILES notation for [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone?
The canonical SMILES for [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone is COc1ccc(Cl)cc1C(=O)N1CCCN(C(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone?
The InChIKey is ROQBHORAZXHSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O3/c1-27-18-7-6-16(22)13-17(18)20(26)24-9-3-8-23(10-11-24)19(25)14-4-2-5-15(21)12-14/h2,4-7,12-13H,3,8-11H2,1H3.
What are the key properties of [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone?
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone has a molecular weight of 407.30 g/mol, XLogP of 3.99, 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]-(3-chlorophenyl)methanone is sourced from PubChem (CID 108545174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).