[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3,5-dimethoxyphenyl)methanone

C21H22Cl2N2O4 — CID 108545116

IUPAC[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCCN(C(=O)c3cc(Cl)ccc3Cl)CC2)c1
InChIInChI=1S/C21H22Cl2N2O4/c1-28-16-10-14(11-17(13-16)29-2)20(26)24-6-3-7-25(9-8-24)21(27)18-12-15(22)4-5-19(18)23/h4-5,10-13H,3,6-9H2,1-2H3
InChIKeyOMGDWYRRUNTDQB-UHFFFAOYSA-N
MW437.32 g/mol
LogP4.00
Rot. Bonds4

About [4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3,5-dimethoxyphenyl)methanone

[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3,5-dimethoxyphenyl)methanone (PubChem CID 108545116) has the molecular formula C21H22Cl2N2O4 and a molecular weight of 437.32 g/mol. Its IUPAC name is [4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3,5-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3,5-dimethoxyphenyl)methanone
PubChem CID108545116
Molecular FormulaC21H22Cl2N2O4
Molecular Weight437.32 g/mol
Exact Mass436.10
IUPAC Name[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCCN(C(=O)c3cc(Cl)ccc3Cl)CC2)c1
InChIInChI=1S/C21H22Cl2N2O4/c1-28-16-10-14(11-17(13-16)29-2)20(26)24-6-3-7-25(9-8-24)21(27)18-12-15(22)4-5-19(18)23/h4-5,10-13H,3,6-9H2,1-2H3
InChIKeyOMGDWYRRUNTDQB-UHFFFAOYSA-N
XLogP4.00
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.32
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 108543875
[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone
CID 108545969
(2-chloro-5-methoxyphenyl)-piperidin-1-ylmethanone
CID 164894070
[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 110357981
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone
CID 108545174
(3,5-dimethoxyphenyl)-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 18152981
[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3-methoxyphenyl)methanone
CID 108543910
[4-(3,5-dichlorophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 113080341
1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108547420
[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 108536545
[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 1148027
[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 38322173

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3,5-dimethoxyphenyl)methanone?
The IUPAC name of [4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3,5-dimethoxyphenyl)methanone (CID 108545116) is [4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3,5-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3,5-dimethoxyphenyl)methanone?
The canonical SMILES for [4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3,5-dimethoxyphenyl)methanone is COc1cc(OC)cc(C(=O)N2CCCN(C(=O)c3cc(Cl)ccc3Cl)CC2)c1.
What is the InChIKey of [4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3,5-dimethoxyphenyl)methanone?
The InChIKey is OMGDWYRRUNTDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O4/c1-28-16-10-14(11-17(13-16)29-2)20(26)24-6-3-7-25(9-8-24)21(27)18-12-15(22)4-5-19(18)23/h4-5,10-13H,3,6-9H2,1-2H3.
What are the key properties of [4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3,5-dimethoxyphenyl)methanone?
[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3,5-dimethoxyphenyl)methanone has a molecular weight of 437.32 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 108545116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).