2-(2-bromophenyl)-1-[4-[5-(4-methoxyphenyl)pyrazolidin-3-yl]-1,4-diazepan-1-yl]ethanone

C23H29BrN4O2 — CID 134088203

IUPAC2-(2-bromophenyl)-1-[4-[5-(4-methoxyphenyl)pyrazolidin-3-yl]-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(C2CC(N3CCCN(C(=O)Cc4ccccc4Br)CC3)NN2)cc1
InChIInChI=1S/C23H29BrN4O2/c1-30-19-9-7-17(8-10-19)21-16-22(26-25-21)27-11-4-12-28(14-13-27)23(29)15-18-5-2-3-6-20(18)24/h2-3,5-10,21-22,25-26H,4,11-16H2,1H3
InChIKeyXULWBIWMAFBBHD-UHFFFAOYSA-N
MW473.42 g/mol
LogP3.10
Rot. Bonds5

About 2-(2-bromophenyl)-1-[4-[5-(4-methoxyphenyl)pyrazolidin-3-yl]-1,4-diazepan-1-yl]ethanone

2-(2-bromophenyl)-1-[4-[5-(4-methoxyphenyl)pyrazolidin-3-yl]-1,4-diazepan-1-yl]ethanone (PubChem CID 134088203) has the molecular formula C23H29BrN4O2 and a molecular weight of 473.42 g/mol. Its IUPAC name is 2-(2-bromophenyl)-1-[4-[5-(4-methoxyphenyl)pyrazolidin-3-yl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-bromophenyl)-1-[4-[5-(4-methoxyphenyl)pyrazolidin-3-yl]-1,4-diazepan-1-yl]ethanone
PubChem CID134088203
Molecular FormulaC23H29BrN4O2
Molecular Weight473.42 g/mol
Exact Mass472.15
IUPAC Name2-(2-bromophenyl)-1-[4-[5-(4-methoxyphenyl)pyrazolidin-3-yl]-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(C2CC(N3CCCN(C(=O)Cc4ccccc4Br)CC3)NN2)cc1
InChIInChI=1S/C23H29BrN4O2/c1-30-19-9-7-17(8-10-19)21-16-22(26-25-21)27-11-4-12-28(14-13-27)23(29)15-18-5-2-3-6-20(18)24/h2-3,5-10,21-22,25-26H,4,11-16H2,1H3
InChIKeyXULWBIWMAFBBHD-UHFFFAOYSA-N
XLogP3.10
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-bromophenyl)-1-[4-[5-(4-fluorophenyl)pyrazolidin-3-yl]piperazin-1-yl]ethanone
CID 134088341
(2-bromophenyl)-[4-[5-(4-methoxyphenyl)pyrazolidin-3-yl]piperazin-1-yl]methanone
CID 134098796
[4-[5-(4-methoxyphenyl)pyrazolidin-3-yl]piperazin-1-yl]-phenylmethanone
CID 134098789
1-[4-[5-(4-chlorophenyl)pyrazolidin-3-yl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 134088298
(3,4-dimethylphenyl)-[4-[5-(4-methoxyphenyl)pyrazolidin-3-yl]piperazin-1-yl]methanone
CID 134098817
(2,5-dimethylphenyl)-[4-[5-(4-methoxyphenyl)pyrazolidin-3-yl]piperazin-1-yl]methanone
CID 134098851
2-(2-bromophenyl)-1-(4-cycloheptylpiperazin-1-yl)ethanone
CID 113074946
N-[1-[2-(2-bromophenyl)acetyl]piperidin-4-yl]-4-methoxybenzenesulfonamide
CID 50823527
(4-chloro-2-methoxyphenyl)-[4-[5-(4-methoxyphenyl)pyrazolidin-3-yl]piperazin-1-yl]methanone
CID 134098841
2-(2-bromophenyl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 113002935
2-(2-methoxyphenyl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110809785
2-(2-methoxyphenyl)-1-[3-(4-methoxyphenyl)azepan-1-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-1-[4-[5-(4-methoxyphenyl)pyrazolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2-bromophenyl)-1-[4-[5-(4-methoxyphenyl)pyrazolidin-3-yl]-1,4-diazepan-1-yl]ethanone (CID 134088203) is 2-(2-bromophenyl)-1-[4-[5-(4-methoxyphenyl)pyrazolidin-3-yl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2-bromophenyl)-1-[4-[5-(4-methoxyphenyl)pyrazolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2-bromophenyl)-1-[4-[5-(4-methoxyphenyl)pyrazolidin-3-yl]-1,4-diazepan-1-yl]ethanone is COc1ccc(C2CC(N3CCCN(C(=O)Cc4ccccc4Br)CC3)NN2)cc1.
What is the InChIKey of 2-(2-bromophenyl)-1-[4-[5-(4-methoxyphenyl)pyrazolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is XULWBIWMAFBBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN4O2/c1-30-19-9-7-17(8-10-19)21-16-22(26-25-21)27-11-4-12-28(14-13-27)23(29)15-18-5-2-3-6-20(18)24/h2-3,5-10,21-22,25-26H,4,11-16H2,1H3.
What are the key properties of 2-(2-bromophenyl)-1-[4-[5-(4-methoxyphenyl)pyrazolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
2-(2-bromophenyl)-1-[4-[5-(4-methoxyphenyl)pyrazolidin-3-yl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 473.42 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-1-[4-[5-(4-methoxyphenyl)pyrazolidin-3-yl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 134088203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).