3-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile

C15H16BrN3O2 — CID 108543294

IUPAC3-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCCN(C(=O)c2ccccc2Br)CC1
InChIInChI=1S/C15H16BrN3O2/c16-13-5-2-1-4-12(13)15(21)19-9-3-8-18(10-11-19)14(20)6-7-17/h1-2,4-5H,3,6,8-11H2
InChIKeyKFHBYWYHXOXDQV-UHFFFAOYSA-N
MW350.22 g/mol
LogP2.04
Rot. Bonds2

About 3-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile

3-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile (PubChem CID 108543294) has the molecular formula C15H16BrN3O2 and a molecular weight of 350.22 g/mol. Its IUPAC name is 3-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
PubChem CID108543294
Molecular FormulaC15H16BrN3O2
Molecular Weight350.22 g/mol
Exact Mass349.04
IUPAC Name3-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCCN(C(=O)c2ccccc2Br)CC1
InChIInChI=1S/C15H16BrN3O2/c16-13-5-2-1-4-12(13)15(21)19-9-3-8-18(10-11-19)14(20)6-7-17/h1-2,4-5H,3,6,8-11H2
InChIKeyKFHBYWYHXOXDQV-UHFFFAOYSA-N
XLogP2.04
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[4-(2-bromobenzoyl)-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

3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543283
3-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-oxopropanenitrile
CID 108533017
[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 38460982
1-[4-(2-bromobenzoyl)piperazin-1-yl]propan-1-one
CID 52867615
(2-bromophenyl)-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 18152970
3-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543314
1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110422478
[4-(2-bromobenzoyl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 108534141
2-bromo-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]benzamide
CID 108921968
1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 134020932
[3-[4-(2-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543489
(2-bromophenyl)-(1,4-diazepan-1-yl)methanone
CID 16771837

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile (CID 108543294) is 3-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCCN(C(=O)c2ccccc2Br)CC1.
What is the InChIKey of 3-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile?
The InChIKey is KFHBYWYHXOXDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O2/c16-13-5-2-1-4-12(13)15(21)19-9-3-8-18(10-11-19)14(20)6-7-17/h1-2,4-5H,3,6,8-11H2.
What are the key properties of 3-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile?
3-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile has a molecular weight of 350.22 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 108543294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).