4-[[5-[[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile

C24H23Cl2N5O — CID 51350375

IUPAC4-[[5-[[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN2CCCN(C(=O)c3ccc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C24H23Cl2N5O/c25-20-6-7-22(23(26)12-20)24(32)30-9-1-8-29(10-11-30)16-21-14-28-17-31(21)15-19-4-2-18(13-27)3-5-19/h2-7,12,14,17H,1,8-11,15-16H2
InChIKeyPDXOVOSVCHLPSY-UHFFFAOYSA-N
MW468.39 g/mol
LogP4.46
Rot. Bonds5

About 4-[[5-[[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 51350375) has the molecular formula C24H23Cl2N5O and a molecular weight of 468.39 g/mol. Its IUPAC name is 4-[[5-[[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID51350375
Molecular FormulaC24H23Cl2N5O
Molecular Weight468.39 g/mol
Exact Mass467.13
IUPAC Name4-[[5-[[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN2CCCN(C(=O)c3ccc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C24H23Cl2N5O/c25-20-6-7-22(23(26)12-20)24(32)30-9-1-8-29(10-11-30)16-21-14-28-17-31(21)15-19-4-2-18(13-27)3-5-19/h2-7,12,14,17H,1,8-11,15-16H2
InChIKeyPDXOVOSVCHLPSY-UHFFFAOYSA-N
XLogP4.46
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.39
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (CID 51350375) is 4-[[5-[[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CN2CCCN(C(=O)c3ccc(Cl)cc3Cl)CC2)cc1.
What is the InChIKey of 4-[[5-[[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is PDXOVOSVCHLPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N5O/c25-20-6-7-22(23(26)12-20)24(32)30-9-1-8-29(10-11-30)16-21-14-28-17-31(21)15-19-4-2-18(13-27)3-5-19/h2-7,12,14,17H,1,8-11,15-16H2.
What are the key properties of 4-[[5-[[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 468.39 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 51350375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).