4-[[4-(1-benzoylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile

C25H28N4O2 — CID 112813902

IUPAC4-[[4-(1-benzoylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(C(=O)C3CCCN3C(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C25H28N4O2/c26-18-20-9-11-21(12-10-20)19-27-13-5-14-28(17-16-27)25(31)23-8-4-15-29(23)24(30)22-6-2-1-3-7-22/h1-3,6-7,9-12,23H,4-5,8,13-17,19H2
InChIKeyFJDDKEKUFCOARZ-UHFFFAOYSA-N
MW416.53 g/mol
LogP2.90
Rot. Bonds4

About 4-[[4-(1-benzoylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile

4-[[4-(1-benzoylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 112813902) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 4-[[4-(1-benzoylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(1-benzoylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID112813902
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name4-[[4-(1-benzoylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(C(=O)C3CCCN3C(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C25H28N4O2/c26-18-20-9-11-21(12-10-20)19-27-13-5-14-28(17-16-27)25(31)23-8-4-15-29(23)24(30)22-6-2-1-3-7-22/h1-3,6-7,9-12,23H,4-5,8,13-17,19H2
InChIKeyFJDDKEKUFCOARZ-UHFFFAOYSA-N
XLogP2.90
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(2-benzoylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 17492366
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CID 51331648
4-[[4-(cyclohex-3-ene-1-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 51331633
4-[[4-[(3S)-oxolane-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 95587836
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-(bicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 51279430
(4-benzylpiperazin-1-yl)-[1-(furan-2-carbonyl)piperidin-2-yl]methanone
CID 55973734
4-[[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277123
4-[[4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118771
4-[4-[(4-cyanophenyl)methyl]-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 31946147
4-[[4-[(2S)-1,4-dioxane-2-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-benzoylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(1-benzoylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile (CID 112813902) is 4-[[4-(1-benzoylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(1-benzoylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(1-benzoylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCCN(C(=O)C3CCCN3C(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[[4-(1-benzoylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is FJDDKEKUFCOARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c26-18-20-9-11-21(12-10-20)19-27-13-5-14-28(17-16-27)25(31)23-8-4-15-29(23)24(30)22-6-2-1-3-7-22/h1-3,6-7,9-12,23H,4-5,8,13-17,19H2.
What are the key properties of 4-[[4-(1-benzoylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-(1-benzoylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 416.53 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1-benzoylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 112813902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).