4-acetyl-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile

C21H20FN3O2 — CID 133455861

IUPAC4-acetyl-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N2CCCN(C(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C21H20FN3O2/c1-15(26)17-3-4-18(14-23)20(13-17)24-9-2-10-25(12-11-24)21(27)16-5-7-19(22)8-6-16/h3-8,13H,2,9-12H2,1H3
InChIKeySYEXBKOYPPRGFM-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.25
Rot. Bonds3

About 4-acetyl-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile

4-acetyl-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile (PubChem CID 133455861) has the molecular formula C21H20FN3O2 and a molecular weight of 365.41 g/mol. Its IUPAC name is 4-acetyl-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile
PubChem CID133455861
Molecular FormulaC21H20FN3O2
Molecular Weight365.41 g/mol
Exact Mass365.15
IUPAC Name4-acetyl-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N2CCCN(C(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C21H20FN3O2/c1-15(26)17-3-4-18(14-23)20(13-17)24-9-2-10-25(12-11-24)21(27)16-5-7-19(22)8-6-16/h3-8,13H,2,9-12H2,1H3
InChIKeySYEXBKOYPPRGFM-UHFFFAOYSA-N
XLogP3.25
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-acetyl-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]benzonitrile
CID 133455928
4-acetyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 133442564
4-acetyl-2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]benzonitrile
CID 133457530
2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 113080805
4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile
CID 133456181
2-(4-acetyl-1,4-diazepan-1-yl)-5-fluorobenzonitrile
CID 63669215
4-acetyl-2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]benzonitrile
CID 133457261
3-fluoro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 822324
4-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile
CID 133306230
4-acetyl-2-(4-methylazepan-1-yl)benzonitrile
CID 133442969
2-(4-acetylpiperazin-1-yl)-5-fluorobenzonitrile
CID 63669542
2-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]-5-fluorobenzonitrile
CID 133355102

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-acetyl-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile (CID 133455861) is 4-acetyl-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-acetyl-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile is CC(=O)c1ccc(C#N)c(N2CCCN(C(=O)c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 4-acetyl-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is SYEXBKOYPPRGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2/c1-15(26)17-3-4-18(14-23)20(13-17)24-9-2-10-25(12-11-24)21(27)16-5-7-19(22)8-6-16/h3-8,13H,2,9-12H2,1H3.
What are the key properties of 4-acetyl-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile?
4-acetyl-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 365.41 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 133455861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).