4-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propylamino]benzonitrile

C23H27FN4 — CID 22235360

IUPAC4-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propylamino]benzonitrile
SMILESN#Cc1ccc(NCCCN2C3CCC2CN(Cc2ccc(F)cc2)C3)cc1
InChIInChI=1S/C23H27FN4/c24-20-6-2-19(3-7-20)15-27-16-22-10-11-23(17-27)28(22)13-1-12-26-21-8-4-18(14-25)5-9-21/h2-9,22-23,26H,1,10-13,15-17H2
InChIKeyFJGCXAAOTIVNAD-UHFFFAOYSA-N
MW378.50 g/mol
LogP3.85
Rot. Bonds7

About 4-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propylamino]benzonitrile

4-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propylamino]benzonitrile (PubChem CID 22235360) has the molecular formula C23H27FN4 and a molecular weight of 378.50 g/mol. Its IUPAC name is 4-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propylamino]benzonitrile.

Molecular Properties

Compound Name4-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propylamino]benzonitrile
PubChem CID22235360
Molecular FormulaC23H27FN4
Molecular Weight378.50 g/mol
Exact Mass378.22
IUPAC Name4-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propylamino]benzonitrile
SMILESN#Cc1ccc(NCCCN2C3CCC2CN(Cc2ccc(F)cc2)C3)cc1
InChIInChI=1S/C23H27FN4/c24-20-6-2-19(3-7-20)15-27-16-22-10-11-23(17-27)28(22)13-1-12-26-21-8-4-18(14-25)5-9-21/h2-9,22-23,26H,1,10-13,15-17H2
InChIKeyFJGCXAAOTIVNAD-UHFFFAOYSA-N
XLogP3.85
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-[3-(1,3-thiazol-2-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propylamino]benzonitrile
CID 22235410
8-[3-(4-cyanoanilino)propyl]-N-propan-2-yl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235648
N-[3-[3-(4-cyanoanilino)propyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-[(4-fluorophenyl)methyl]methanesulfonamide
CID 70151654
4-[3-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)-methylamino]propylamino]benzonitrile
CID 18541019
4-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)butylamino]benzonitrile
CID 69063570
4-[(4-fluorophenyl)methylamino]benzonitrile
CID 22353725
3-[3-(4-cyanoanilino)propyl]-N-hexyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 22235523
4-[[8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]benzonitrile
CID 134791610
4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile
CID 66392884
1-[(4-fluorophenyl)methyl]pyrrolidine-3-carbonitrile
CID 83986149
4-[[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]benzonitrile
CID 68519084
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzonitrile
CID 25248763

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propylamino]benzonitrile?
The IUPAC name of 4-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propylamino]benzonitrile (CID 22235360) is 4-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propylamino]benzonitrile.
What is the SMILES notation for 4-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propylamino]benzonitrile?
The canonical SMILES for 4-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propylamino]benzonitrile is N#Cc1ccc(NCCCN2C3CCC2CN(Cc2ccc(F)cc2)C3)cc1.
What is the InChIKey of 4-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propylamino]benzonitrile?
The InChIKey is FJGCXAAOTIVNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4/c24-20-6-2-19(3-7-20)15-27-16-22-10-11-23(17-27)28(22)13-1-12-26-21-8-4-18(14-25)5-9-21/h2-9,22-23,26H,1,10-13,15-17H2.
What are the key properties of 4-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propylamino]benzonitrile?
4-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propylamino]benzonitrile has a molecular weight of 378.50 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propylamino]benzonitrile is sourced from PubChem (CID 22235360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).