3-[3-[4-[(2-chloro-4-fluorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl]propoxy]benzonitrile

C22H23ClFN3O2 — CID 24733263

IUPAC3-[3-[4-[(2-chloro-4-fluorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl]propoxy]benzonitrile
SMILESN#Cc1cccc(OCCCN2CCC(=O)N(Cc3ccc(F)cc3Cl)CC2)c1
InChIInChI=1S/C22H23ClFN3O2/c23-21-14-19(24)6-5-18(21)16-27-11-10-26(9-7-22(27)28)8-2-12-29-20-4-1-3-17(13-20)15-25/h1,3-6,13-14H,2,7-12,16H2
InChIKeyZNIDNEYDRWOGTG-UHFFFAOYSA-N
MW415.90 g/mol
LogP3.85
Rot. Bonds7

About 3-[3-[4-[(2-chloro-4-fluorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl]propoxy]benzonitrile

3-[3-[4-[(2-chloro-4-fluorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl]propoxy]benzonitrile (PubChem CID 24733263) has the molecular formula C22H23ClFN3O2 and a molecular weight of 415.90 g/mol. Its IUPAC name is 3-[3-[4-[(2-chloro-4-fluorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-[4-[(2-chloro-4-fluorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl]propoxy]benzonitrile
PubChem CID24733263
Molecular FormulaC22H23ClFN3O2
Molecular Weight415.90 g/mol
Exact Mass415.15
IUPAC Name3-[3-[4-[(2-chloro-4-fluorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl]propoxy]benzonitrile
SMILESN#Cc1cccc(OCCCN2CCC(=O)N(Cc3ccc(F)cc3Cl)CC2)c1
InChIInChI=1S/C22H23ClFN3O2/c23-21-14-19(24)6-5-18(21)16-27-11-10-26(9-7-22(27)28)8-2-12-29-20-4-1-3-17(13-20)15-25/h1,3-6,13-14H,2,7-12,16H2
InChIKeyZNIDNEYDRWOGTG-UHFFFAOYSA-N
XLogP3.85
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-[4-[(2-chloro-4-fluorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl]propoxy]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

3-[3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-oxo-1,4-diazepan-1-yl]propoxy]benzonitrile
CID 24733262
3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]benzonitrile
CID 43592083
3-[3-(azocan-1-yl)propoxy]benzonitrile
CID 43288881
3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]benzonitrile
CID 19291042
3-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]benzonitrile
CID 43289222
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]benzonitrile
CID 112824313
3-[2-(2-oxoazocan-1-yl)ethoxy]benzonitrile
CID 43289123
3-chloro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile
CID 102665626
3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzonitrile
CID 60980737
3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]benzonitrile
CID 43592078
3-[3-(3,4-dihydroxypyrrolidin-1-yl)propoxy]benzonitrile
CID 106669453
3-[2-(4-propylpiperazin-1-yl)ethoxy]benzonitrile
CID 43288798

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(2-chloro-4-fluorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl]propoxy]benzonitrile?
The IUPAC name of 3-[3-[4-[(2-chloro-4-fluorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl]propoxy]benzonitrile (CID 24733263) is 3-[3-[4-[(2-chloro-4-fluorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 3-[3-[4-[(2-chloro-4-fluorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl]propoxy]benzonitrile?
The canonical SMILES for 3-[3-[4-[(2-chloro-4-fluorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl]propoxy]benzonitrile is N#Cc1cccc(OCCCN2CCC(=O)N(Cc3ccc(F)cc3Cl)CC2)c1.
What is the InChIKey of 3-[3-[4-[(2-chloro-4-fluorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl]propoxy]benzonitrile?
The InChIKey is ZNIDNEYDRWOGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O2/c23-21-14-19(24)6-5-18(21)16-27-11-10-26(9-7-22(27)28)8-2-12-29-20-4-1-3-17(13-20)15-25/h1,3-6,13-14H,2,7-12,16H2.
What are the key properties of 3-[3-[4-[(2-chloro-4-fluorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl]propoxy]benzonitrile?
3-[3-[4-[(2-chloro-4-fluorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl]propoxy]benzonitrile has a molecular weight of 415.90 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(2-chloro-4-fluorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 24733263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).