2-(4-bromophenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone

C20H20BrFN2O2 — CID 78849849

IUPAC2-(4-bromophenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1ccc(Br)cc1)N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C20H20BrFN2O2/c21-16-8-6-15(7-9-16)14-19(25)23-10-3-11-24(13-12-23)20(26)17-4-1-2-5-18(17)22/h1-2,4-9H,3,10-14H2
InChIKeyDRLQLVNPLSHQMN-UHFFFAOYSA-N
MW419.29 g/mol
LogP3.51
Rot. Bonds3

About 2-(4-bromophenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone

2-(4-bromophenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 78849849) has the molecular formula C20H20BrFN2O2 and a molecular weight of 419.29 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
PubChem CID78849849
Molecular FormulaC20H20BrFN2O2
Molecular Weight419.29 g/mol
Exact Mass418.07
IUPAC Name2-(4-bromophenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1ccc(Br)cc1)N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C20H20BrFN2O2/c21-16-8-6-15(7-9-16)14-19(25)23-10-3-11-24(13-12-23)20(26)17-4-1-2-5-18(17)22/h1-2,4-9H,3,10-14H2
InChIKeyDRLQLVNPLSHQMN-UHFFFAOYSA-N
XLogP3.51
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.29
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-aminophenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119710397
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 78880225
(4-bromo-2-fluorophenyl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78850149
(4-bromophenyl)-[4-(2-fluorobenzoyl)piperazin-1-yl]methanone
CID 110365249
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-naphthalen-1-ylethanone
CID 78849758
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108544199
3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543283
2-(4-fluorophenyl)-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethanone
CID 108533899
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-nitrophenyl)ethanone
CID 78849851
1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 99612260
[4-(aminomethyl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 119282152
1-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 110798668

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(4-bromophenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone (CID 78849849) is 2-(4-bromophenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromophenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(4-bromophenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone is O=C(Cc1ccc(Br)cc1)N1CCCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of 2-(4-bromophenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is DRLQLVNPLSHQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN2O2/c21-16-8-6-15(7-9-16)14-19(25)23-10-3-11-24(13-12-23)20(26)17-4-1-2-5-18(17)22/h1-2,4-9H,3,10-14H2.
What are the key properties of 2-(4-bromophenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone?
2-(4-bromophenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 419.29 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 78849849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).