2-(4-acetyl-2-fluorophenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile

C22H24FN3O — CID 118683645

IUPAC2-(4-acetyl-2-fluorophenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
SMILESCC(=O)c1ccc(-c2ccc(CN3CCCN(C)CC3)cc2C#N)c(F)c1
InChIInChI=1S/C22H24FN3O/c1-16(27)18-5-7-21(22(23)13-18)20-6-4-17(12-19(20)14-24)15-26-9-3-8-25(2)10-11-26/h4-7,12-13H,3,8-11,15H2,1-2H3
InChIKeyHXLCXZFHIUFAHO-UHFFFAOYSA-N
MW365.45 g/mol
LogP3.70
Rot. Bonds4

About 2-(4-acetyl-2-fluorophenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile

2-(4-acetyl-2-fluorophenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile (PubChem CID 118683645) has the molecular formula C22H24FN3O and a molecular weight of 365.45 g/mol. Its IUPAC name is 2-(4-acetyl-2-fluorophenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-(4-acetyl-2-fluorophenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
PubChem CID118683645
Molecular FormulaC22H24FN3O
Molecular Weight365.45 g/mol
Exact Mass365.19
IUPAC Name2-(4-acetyl-2-fluorophenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
SMILESCC(=O)c1ccc(-c2ccc(CN3CCCN(C)CC3)cc2C#N)c(F)c1
InChIInChI=1S/C22H24FN3O/c1-16(27)18-5-7-21(22(23)13-18)20-6-4-17(12-19(20)14-24)15-26-9-3-8-25(2)10-11-26/h4-7,12-13H,3,8-11,15H2,1-2H3
InChIKeyHXLCXZFHIUFAHO-UHFFFAOYSA-N
XLogP3.70
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-acetyl-2-fluorophenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile with MolForge

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Related Compounds

2-(2-fluoro-4-formylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 86300900
methyl 4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate
CID 86300760
4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-N-methylbenzamide;2-(4-ethylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 159738304
4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-N'-hydroxybenzenecarboximidamide
CID 123498413
N-[2-[[4-[2-cyano-4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]methylamino]ethyl]acetamide
CID 118683634
2-[4-(4-methyl-1,4-diazepane-1-carbonyl)-2-(1H-pyrazol-4-yl)phenyl]-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 86301684
2-fluoro-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoic acid
CID 114012213
4-[2-cyano-4-[(4-methyl-1,4-diazocan-1-yl)methyl]phenyl]benzenesulfonamide
CID 144717966
methyl 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate
CID 106699045
ethane;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 142962243
2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]aniline
CID 63188505
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 107882866

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-2-fluorophenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile?
The IUPAC name of 2-(4-acetyl-2-fluorophenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile (CID 118683645) is 2-(4-acetyl-2-fluorophenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-(4-acetyl-2-fluorophenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-(4-acetyl-2-fluorophenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile is CC(=O)c1ccc(-c2ccc(CN3CCCN(C)CC3)cc2C#N)c(F)c1.
What is the InChIKey of 2-(4-acetyl-2-fluorophenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile?
The InChIKey is HXLCXZFHIUFAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O/c1-16(27)18-5-7-21(22(23)13-18)20-6-4-17(12-19(20)14-24)15-26-9-3-8-25(2)10-11-26/h4-7,12-13H,3,8-11,15H2,1-2H3.
What are the key properties of 2-(4-acetyl-2-fluorophenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile?
2-(4-acetyl-2-fluorophenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile has a molecular weight of 365.45 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-2-fluorophenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile is sourced from PubChem (CID 118683645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).