1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone

C21H23BrN2O3 — CID 108544568

IUPAC1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCN(C(=O)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C21H23BrN2O3/c1-27-19-9-3-16(4-10-19)15-20(25)23-11-2-12-24(14-13-23)21(26)17-5-7-18(22)8-6-17/h3-10H,2,11-15H2,1H3
InChIKeyQGMLPKKXUSOVMA-UHFFFAOYSA-N
MW431.33 g/mol
LogP3.37
Rot. Bonds4

About 1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone

1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 108544568) has the molecular formula C21H23BrN2O3 and a molecular weight of 431.33 g/mol. Its IUPAC name is 1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID108544568
Molecular FormulaC21H23BrN2O3
Molecular Weight431.33 g/mol
Exact Mass430.09
IUPAC Name1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCN(C(=O)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C21H23BrN2O3/c1-27-19-9-3-16(4-10-19)15-20(25)23-11-2-12-24(14-13-23)21(26)17-5-7-18(22)8-6-17/h3-10H,2,11-15H2,1H3
InChIKeyQGMLPKKXUSOVMA-UHFFFAOYSA-N
XLogP3.37
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110359107
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110365515
2-(4-fluorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 55574750
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 48867812
1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 108545109
4-[2-(4-methoxyphenyl)acetyl]-N,N-dimethyl-1,4-diazepane-1-carboxamide
CID 110359176
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110808271
1-[4-[2-(4-bromophenyl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796892
2-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 17387901
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 38472427
(4-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 6467901

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone (CID 108544568) is 1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCCN(C(=O)c3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is QGMLPKKXUSOVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O3/c1-27-19-9-3-16(4-10-19)15-20(25)23-11-2-12-24(14-13-23)21(26)17-5-7-18(22)8-6-17/h3-10H,2,11-15H2,1H3.
What are the key properties of 1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone?
1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 431.33 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 108544568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).