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

C24H24BrN5O — CID 51350371

IUPAC4-[[5-[[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN2CCCN(C(=O)c3ccccc3Br)CC2)cc1
InChIInChI=1S/C24H24BrN5O/c25-23-5-2-1-4-22(23)24(31)29-11-3-10-28(12-13-29)17-21-15-27-18-30(21)16-20-8-6-19(14-26)7-9-20/h1-2,4-9,15,18H,3,10-13,16-17H2
InChIKeyJCBQZORZERMSFA-UHFFFAOYSA-N
MW478.39 g/mol
LogP3.91
Rot. Bonds5

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

4-[[5-[[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 51350371) has the molecular formula C24H24BrN5O and a molecular weight of 478.39 g/mol. Its IUPAC name is 4-[[5-[[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID51350371
Molecular FormulaC24H24BrN5O
Molecular Weight478.39 g/mol
Exact Mass477.12
IUPAC Name4-[[5-[[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN2CCCN(C(=O)c3ccccc3Br)CC2)cc1
InChIInChI=1S/C24H24BrN5O/c25-23-5-2-1-4-22(23)24(31)29-11-3-10-28(12-13-29)17-21-15-27-18-30(21)16-20-8-6-19(14-26)7-9-20/h1-2,4-9,15,18H,3,10-13,16-17H2
InChIKeyJCBQZORZERMSFA-UHFFFAOYSA-N
XLogP3.91
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[5-[[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

(3-bromophenyl)(2,4-dimethyl-1H-imidazol-1-yl)methanone
CID 748124
4-{5-[((S)-1-Benzyl-2-oxo-azepan-3-ylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
CID 9887967
4-{5-[(1-Benzoyl-pyrrolidin-3-ylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
CID 11025461
4-(5-{[3-(3-Bromo-benzyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[d]azepin-1-ylamino]-methyl}-imidazol-1-ylmethyl)-benzonitrile
CID 44377898
4-(5-{[2-(3-Bromo-phenyl)-3-oxo-2,3,4,5-tetrahydro-1H-benzo[c]azepin-4-ylamino]-methyl}-imidazol-1-ylmethyl)-benzonitrile
CID 44378066
2-cyano-N-(cyclopropylmethyl)-N-[[3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]benzamide
CID 44524048
4-[[5-[(4-Benzoyl-1,4-diazepan-1-yl)methyl]imidazol-1-yl]methyl]benzonitrile
CID 51350247
4-[[5-[[4-(2-Fluorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 51350249
4-[[5-[[4-(2-Chlorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 51350251
4-[[5-[[4-(4-Fluorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 51350373
4-[[5-[[4-(2,4-Dichlorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 51350375
4-[[5-[[4-(3-Methylbenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 51350377

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (CID 51350371) is 4-[[5-[[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CN2CCCN(C(=O)c3ccccc3Br)CC2)cc1.
What is the InChIKey of 4-[[5-[[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is JCBQZORZERMSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN5O/c25-23-5-2-1-4-22(23)24(31)29-11-3-10-28(12-13-29)17-21-15-27-18-30(21)16-20-8-6-19(14-26)7-9-20/h1-2,4-9,15,18H,3,10-13,16-17H2.
What are the key properties of 4-[[5-[[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 478.39 g/mol, XLogP of 3.91, 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-bromobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 51350371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).