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

C20H20Cl2N2O3 — CID 108543875

IUPAC[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)c3cc(Cl)ccc3Cl)CC2)cc1
InChIInChI=1S/C20H20Cl2N2O3/c1-27-16-6-3-14(4-7-16)19(25)23-9-2-10-24(12-11-23)20(26)17-13-15(21)5-8-18(17)22/h3-8,13H,2,9-12H2,1H3
InChIKeyFOLQNAVDPPRVIR-UHFFFAOYSA-N
MW407.30 g/mol
LogP3.99
Rot. Bonds3

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

[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 108543875) has the molecular formula C20H20Cl2N2O3 and a molecular weight of 407.30 g/mol. Its IUPAC name is [4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
PubChem CID108543875
Molecular FormulaC20H20Cl2N2O3
Molecular Weight407.30 g/mol
Exact Mass406.09
IUPAC Name[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)c3cc(Cl)ccc3Cl)CC2)cc1
InChIInChI=1S/C20H20Cl2N2O3/c1-27-16-6-3-14(4-7-16)19(25)23-9-2-10-24(12-11-23)20(26)17-13-15(21)5-8-18(17)22/h3-8,13H,2,9-12H2,1H3
InChIKeyFOLQNAVDPPRVIR-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-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 108545116
[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone
CID 108545969
[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 38322173
(2-chloro-5-methoxyphenyl)-piperidin-1-ylmethanone
CID 164894070
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 110808179
2-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110359107
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 38472427
[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 108536545
(4-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 6467901
[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 110798483

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone (CID 108543875) is [4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCCN(C(=O)c3cc(Cl)ccc3Cl)CC2)cc1.
What is the InChIKey of [4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is FOLQNAVDPPRVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O3/c1-27-16-6-3-14(4-7-16)19(25)23-9-2-10-24(12-11-23)20(26)17-13-15(21)5-8-18(17)22/h3-8,13H,2,9-12H2,1H3.
What are the key properties of [4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone?
[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-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-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 108543875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).