[5-[[4-(3-bromo-2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate

C20H22BrFN2O4 — CID 23826724

IUPAC[5-[[4-(3-bromo-2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
SMILESCC(=O)OCc1ccc(CN2CCCN(C(=O)c3cccc(Br)c3F)CC2)o1
InChIInChI=1S/C20H22BrFN2O4/c1-14(25)27-13-16-7-6-15(28-16)12-23-8-3-9-24(11-10-23)20(26)17-4-2-5-18(21)19(17)22/h2,4-7H,3,8-13H2,1H3
InChIKeyPZDRMQHZKJMPPB-UHFFFAOYSA-N
MW453.31 g/mol
LogP3.59
Rot. Bonds5

About [5-[[4-(3-bromo-2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate

[5-[[4-(3-bromo-2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate (PubChem CID 23826724) has the molecular formula C20H22BrFN2O4 and a molecular weight of 453.31 g/mol. Its IUPAC name is [5-[[4-(3-bromo-2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-[[4-(3-bromo-2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
PubChem CID23826724
Molecular FormulaC20H22BrFN2O4
Molecular Weight453.31 g/mol
Exact Mass452.07
IUPAC Name[5-[[4-(3-bromo-2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
SMILESCC(=O)OCc1ccc(CN2CCCN(C(=O)c3cccc(Br)c3F)CC2)o1
InChIInChI=1S/C20H22BrFN2O4/c1-14(25)27-13-16-7-6-15(28-16)12-23-8-3-9-24(11-10-23)20(26)17-4-2-5-18(21)19(17)22/h2,4-7H,3,8-13H2,1H3
InChIKeyPZDRMQHZKJMPPB-UHFFFAOYSA-N
XLogP3.59
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.31
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [5-[[4-(3-bromo-2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-[[4-[2-(2,3-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 23819923
[5-[[4-(2-phenylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 3798053
[5-[[4-(3-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 5170898
[5-[[4-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 3848621
[5-[[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 74227633
2-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]acetic acid
CID 107949001
[5-[[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 3853223
[5-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 5092270
1-[4-(3-bromo-2-fluorobenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 106547862
(3-bromo-2-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 107952535
[5-[[4-[2-(3-methyl-1-benzothiophen-2-yl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 3449142
N-[[1-(3-bromo-2-fluorobenzoyl)piperidin-4-yl]methyl]acetamide
CID 106544352

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(3-bromo-2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate?
The IUPAC name of [5-[[4-(3-bromo-2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate (CID 23826724) is [5-[[4-(3-bromo-2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate.
What is the SMILES notation for [5-[[4-(3-bromo-2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate?
The canonical SMILES for [5-[[4-(3-bromo-2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate is CC(=O)OCc1ccc(CN2CCCN(C(=O)c3cccc(Br)c3F)CC2)o1.
What is the InChIKey of [5-[[4-(3-bromo-2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate?
The InChIKey is PZDRMQHZKJMPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrFN2O4/c1-14(25)27-13-16-7-6-15(28-16)12-23-8-3-9-24(11-10-23)20(26)17-4-2-5-18(21)19(17)22/h2,4-7H,3,8-13H2,1H3.
What are the key properties of [5-[[4-(3-bromo-2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate?
[5-[[4-(3-bromo-2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate has a molecular weight of 453.31 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(3-bromo-2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate is sourced from PubChem (CID 23826724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).