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

C24H24FN5O — CID 51350373

IUPAC4-[[5-[[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN2CCCN(C(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C24H24FN5O/c25-22-8-6-21(7-9-22)24(31)29-11-1-10-28(12-13-29)17-23-15-27-18-30(23)16-20-4-2-19(14-26)3-5-20/h2-9,15,18H,1,10-13,16-17H2
InChIKeyDRDSSNXBVKKOSJ-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.29
Rot. Bonds5

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

4-[[5-[[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 51350373) has the molecular formula C24H24FN5O and a molecular weight of 417.49 g/mol. Its IUPAC name is 4-[[5-[[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID51350373
Molecular FormulaC24H24FN5O
Molecular Weight417.49 g/mol
Exact Mass417.20
IUPAC Name4-[[5-[[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN2CCCN(C(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C24H24FN5O/c25-22-8-6-21(7-9-22)24(31)29-11-1-10-28(12-13-29)17-23-15-27-18-30(23)16-20-4-2-19(14-26)3-5-20/h2-9,15,18H,1,10-13,16-17H2
InChIKeyDRDSSNXBVKKOSJ-UHFFFAOYSA-N
XLogP3.29
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1H-imidazol-5-yl)ethyl]-4-phenylbenzamide
CID 7694012
N-[3-[(6R)-8-amino-1-(difluoromethyl)-6-methyl-5H-imidazo[1,5-a]pyrazin-6-yl]-4-fluorophenyl]-4-cyanobenzamide
CID 155538806
4-(5-{[(1-Benzyl-2-oxo-pyrrolidin-3-yl)-propyl-amino]-methyl}-imidazol-1-ylmethyl)-benzonitrile
CID 9823857
(S)-4-((5-(((3-aminopropyl)(1-benzyl-2-oxopyrrolidin-3-yl)amino)methyl)-1H-imidazol-1-yl)methyl)benzonitrile
CID 9824630
4-(5-{[(1-Benzyl-2-oxo-pyrrolidin-3-yl)-phenethyl-amino]-methyl}-imidazol-1-ylmethyl)-benzonitrile
CID 9848397
4-{5-[((S)-1-Benzyl-2-oxo-azepan-3-ylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
CID 9887967
4-{5-[(2-Oxo-3-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-1-ylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
CID 9889827
4-(7-Benzyl-6-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-5-yl)benzonitrile
CID 9927427
4-(5-{[3-(2-Methyl-benzyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[d]azepin-1-ylamino]-methyl}-imidazol-1-ylmethyl)-benzonitrile
CID 10162566
4-[[5-[[[(4S)-3-oxo-2-phenyl-4,5-dihydro-1H-2-benzazepin-4-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 10182213
4-(5-{[1-(3-Chloro-benzoyl)-pyrrolidin-3-ylamino]-methyl}-imidazol-1-ylmethyl)-benzonitrile
CID 10895064
4-{5-[(1-Benzoyl-pyrrolidin-3-ylamino)-methyl]-imidazol-1-ylmethyl}-benzonitrile
CID 11025461

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (CID 51350373) is 4-[[5-[[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CN2CCCN(C(=O)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-[[5-[[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is DRDSSNXBVKKOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O/c25-22-8-6-21(7-9-22)24(31)29-11-1-10-28(12-13-29)17-23-15-27-18-30(23)16-20-4-2-19(14-26)3-5-20/h2-9,15,18H,1,10-13,16-17H2.
What are the key properties of 4-[[5-[[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 417.49 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 51350373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).