4-[[4-(bicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile

C21H27N3O — CID 51279430

IUPAC4-[[4-(bicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(C(=O)C3CC4CCC3C4)CC2)cc1
InChIInChI=1S/C21H27N3O/c22-14-16-2-4-17(5-3-16)15-23-8-1-9-24(11-10-23)21(25)20-13-18-6-7-19(20)12-18/h2-5,18-20H,1,6-13,15H2
InChIKeyWADDXKYBSBDFKH-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.03
Rot. Bonds3

About 4-[[4-(bicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile

4-[[4-(bicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 51279430) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 4-[[4-(bicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(bicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID51279430
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name4-[[4-(bicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(C(=O)C3CC4CCC3C4)CC2)cc1
InChIInChI=1S/C21H27N3O/c22-14-16-2-4-17(5-3-16)15-23-8-1-9-24(11-10-23)21(25)20-13-18-6-7-19(20)12-18/h2-5,18-20H,1,6-13,15H2
InChIKeyWADDXKYBSBDFKH-UHFFFAOYSA-N
XLogP3.03
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[[4-(bicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

4-[[4-[(1S,2S)-2-ethoxycyclopropanecarbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 95572237
4-[[4-[(3S)-oxolane-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 95587836
4-[[4-(cyclohex-3-ene-1-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 51331633
4-[[4-[(1R)-cyclohex-3-ene-1-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37279338
4-[[4-(bicyclo[4.1.0]heptane-7-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 86778101
4-[[4-[(2R)-1,4-dioxane-2-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 94166341
4-[[4-[(2S)-1,4-dioxane-2-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 94166340
4-[[4-(1-benzoylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 112813902
tert-butyl 4-[4-[(4-cyanophenyl)methyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxylate
CID 37278789
4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118938
4-[[4-[2-[(2S)-oxolan-2-yl]acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 94112792
[4-[(1R,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]piperazin-1-yl]-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methanone
CID 99726376

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(bicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(bicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile (CID 51279430) is 4-[[4-(bicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(bicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(bicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCCN(C(=O)C3CC4CCC3C4)CC2)cc1.
What is the InChIKey of 4-[[4-(bicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is WADDXKYBSBDFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c22-14-16-2-4-17(5-3-16)15-23-8-1-9-24(11-10-23)21(25)20-13-18-6-7-19(20)12-18/h2-5,18-20H,1,6-13,15H2.
What are the key properties of 4-[[4-(bicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-(bicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 337.47 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(bicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 51279430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).