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

C24H24FN5O — CID 51350249

IUPAC4-[[5-[[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN2CCCN(C(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C24H24FN5O/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
InChIKeyJYJJVWVUNPLQQE-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.29
Rot. Bonds5

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

4-[[5-[[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 51350249) has the molecular formula C24H24FN5O and a molecular weight of 417.49 g/mol. Its IUPAC name is 4-[[5-[[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID51350249
Molecular FormulaC24H24FN5O
Molecular Weight417.49 g/mol
Exact Mass417.20
IUPAC Name4-[[5-[[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN2CCCN(C(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C24H24FN5O/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
InChIKeyJYJJVWVUNPLQQE-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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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (CID 51350249) is 4-[[5-[[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CN2CCCN(C(=O)c3ccccc3F)CC2)cc1.
What is the InChIKey of 4-[[5-[[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is JYJJVWVUNPLQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O/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-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[4-(2-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-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 51350249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).