4-[[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]methyl]benzonitrile

C24H23BrN4O3 — CID 55461451

IUPAC4-[[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(C(=O)CCN3C(=O)c4ccc(Br)cc4C3=O)CC2)cc1
InChIInChI=1S/C24H23BrN4O3/c25-19-6-7-20-21(14-19)24(32)29(23(20)31)11-8-22(30)28-10-1-9-27(12-13-28)16-18-4-2-17(15-26)3-5-18/h2-7,14H,1,8-13,16H2
InChIKeyHXBNFTTWLGHXOT-UHFFFAOYSA-N
MW495.38 g/mol
LogP3.04
Rot. Bonds5

About 4-[[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]methyl]benzonitrile

4-[[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 55461451) has the molecular formula C24H23BrN4O3 and a molecular weight of 495.38 g/mol. Its IUPAC name is 4-[[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID55461451
Molecular FormulaC24H23BrN4O3
Molecular Weight495.38 g/mol
Exact Mass494.10
IUPAC Name4-[[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(C(=O)CCN3C(=O)c4ccc(Br)cc4C3=O)CC2)cc1
InChIInChI=1S/C24H23BrN4O3/c25-19-6-7-20-21(14-19)24(32)29(23(20)31)11-8-22(30)28-10-1-9-27(12-13-28)16-18-4-2-17(15-26)3-5-18/h2-7,14H,1,8-13,16H2
InChIKeyHXBNFTTWLGHXOT-UHFFFAOYSA-N
XLogP3.04
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.38
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile
CID 18111020
5-bromo-2-[3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 55955198
5-bromo-2-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 27841813
5-bromo-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 60557484
4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118938
4-[[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118906
5-bromo-2-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]isoindole-1,3-dione
CID 108536809
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]propanamide
CID 55779716
N-(4-bromophenyl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide
CID 16598170
4-[[4-[2-(4-chlorophenyl)sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 34566236
4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]benzonitrile
CID 31946879
5-bromo-2-[3-[3-(dimethylamino)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 56560672

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]methyl]benzonitrile (CID 55461451) is 4-[[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCCN(C(=O)CCN3C(=O)c4ccc(Br)cc4C3=O)CC2)cc1.
What is the InChIKey of 4-[[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is HXBNFTTWLGHXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN4O3/c25-19-6-7-20-21(14-19)24(32)29(23(20)31)11-8-22(30)28-10-1-9-27(12-13-28)16-18-4-2-17(15-26)3-5-18/h2-7,14H,1,8-13,16H2.
What are the key properties of 4-[[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 495.38 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 55461451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).