[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3-methoxyphenyl)methanone

C20H20Cl2N2O3 — CID 108543910

IUPAC[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C20H20Cl2N2O3/c1-27-16-5-2-4-14(12-16)19(25)23-8-3-9-24(11-10-23)20(26)15-6-7-17(21)18(22)13-15/h2,4-7,12-13H,3,8-11H2,1H3
InChIKeyGPAHPNFDVIHDHK-UHFFFAOYSA-N
MW407.30 g/mol
LogP3.99
Rot. Bonds3

About [4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3-methoxyphenyl)methanone

[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 108543910) has the molecular formula C20H20Cl2N2O3 and a molecular weight of 407.30 g/mol. Its IUPAC name is [4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3-methoxyphenyl)methanone
PubChem CID108543910
Molecular FormulaC20H20Cl2N2O3
Molecular Weight407.30 g/mol
Exact Mass406.09
IUPAC Name[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C20H20Cl2N2O3/c1-27-16-5-2-4-14(12-16)19(25)23-8-3-9-24(11-10-23)20(26)15-6-7-17(21)18(22)13-15/h2,4-7,12-13H,3,8-11H2,1H3
InChIKeyGPAHPNFDVIHDHK-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-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 110798483
(3,4-dichlorophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543906
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 26869413
[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 110365049
(3,4-dichlorophenyl)-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 39565886
(3,4-dichlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 17163669
(3-methoxyphenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 712550
2-(4-chlorophenoxy)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108544923
3-(4-chlorophenyl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108544951
[4-[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 60597279
4-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile
CID 38046638

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3-methoxyphenyl)methanone (CID 108543910) is [4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c1.
What is the InChIKey of [4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is GPAHPNFDVIHDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O3/c1-27-16-5-2-4-14(12-16)19(25)23-8-3-9-24(11-10-23)20(26)15-6-7-17(21)18(22)13-15/h2,4-7,12-13H,3,8-11H2,1H3.
What are the key properties of [4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3-methoxyphenyl)methanone?
[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3-methoxyphenyl)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-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 108543910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).