3-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile

C13H14BrN3O3 — CID 108543314

IUPAC3-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCCN(C(=O)c2ccc(Br)o2)CC1
InChIInChI=1S/C13H14BrN3O3/c14-11-3-2-10(20-11)13(19)17-7-1-6-16(8-9-17)12(18)4-5-15/h2-3H,1,4,6-9H2
InChIKeyWRVAXUYFYNKHBJ-UHFFFAOYSA-N
MW340.18 g/mol
LogP1.63
Rot. Bonds2

About 3-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile

3-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile (PubChem CID 108543314) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is 3-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
PubChem CID108543314
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC Name3-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCCN(C(=O)c2ccc(Br)o2)CC1
InChIInChI=1S/C13H14BrN3O3/c14-11-3-2-10(20-11)13(19)17-7-1-6-16(8-9-17)12(18)4-5-15/h2-3H,1,4,6-9H2
InChIKeyWRVAXUYFYNKHBJ-UHFFFAOYSA-N
XLogP1.63
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile 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

1-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60702023
azepan-1-yl-(5-bromofuran-2-yl)methanone
CID 750410
(5-bromofuran-2-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308791
1-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-3-chloropropan-1-one
CID 108568304
3-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543294
(5-bromofuran-2-yl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108545693
(5-bromofuran-2-yl)-(1,4-oxazepan-4-yl)methanone
CID 62060856
[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-tert-butylphenyl)methanone
CID 108545866
[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone
CID 108545851
[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 39493722
2-[4-(5-bromofuran-2-carbonyl)piperazin-1-yl]ethanethioamide
CID 55200605
(5-bromofuran-2-yl)-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]methanone
CID 32823800

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile (CID 108543314) is 3-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCCN(C(=O)c2ccc(Br)o2)CC1.
What is the InChIKey of 3-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile?
The InChIKey is WRVAXUYFYNKHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3/c14-11-3-2-10(20-11)13(19)17-7-1-6-16(8-9-17)12(18)4-5-15/h2-3H,1,4,6-9H2.
What are the key properties of 3-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile?
3-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile has a molecular weight of 340.18 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 108543314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).