2-(2-fluoro-4-formylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile

C21H22FN3O — CID 86300900

IUPAC2-(2-fluoro-4-formylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
SMILESCN1CCCN(Cc2ccc(-c3ccc(C=O)cc3F)c(C#N)c2)CC1
InChIInChI=1S/C21H22FN3O/c1-24-7-2-8-25(10-9-24)14-16-3-5-19(18(11-16)13-23)20-6-4-17(15-26)12-21(20)22/h3-6,11-12,15H,2,7-10,14H2,1H3
InChIKeyJCPHNZGJBMVMFJ-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.31
Rot. Bonds4

About 2-(2-fluoro-4-formylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile

2-(2-fluoro-4-formylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile (PubChem CID 86300900) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-(2-fluoro-4-formylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-(2-fluoro-4-formylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
PubChem CID86300900
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name2-(2-fluoro-4-formylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
SMILESCN1CCCN(Cc2ccc(-c3ccc(C=O)cc3F)c(C#N)c2)CC1
InChIInChI=1S/C21H22FN3O/c1-24-7-2-8-25(10-9-24)14-16-3-5-19(18(11-16)13-23)20-6-4-17(15-26)12-21(20)22/h3-6,11-12,15H,2,7-10,14H2,1H3
InChIKeyJCPHNZGJBMVMFJ-UHFFFAOYSA-N
XLogP3.31
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-fluoro-4-formylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]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

2-(4-acetyl-2-fluorophenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 118683645
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-diazocan-1-yl)methyl]phenyl]benzenesulfonamide
CID 144717966
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
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
2,6-difluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzaldehyde
CID 86300761
4-[(4-methylpiperazin-1-yl)methyl]benzaldehyde;dihydrochloride
CID 87711425
2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]aniline
CID 63188505
2-fluoro-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoic acid
CID 114012213
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
methyl 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate
CID 106699045

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-formylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile?
The IUPAC name of 2-(2-fluoro-4-formylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile (CID 86300900) is 2-(2-fluoro-4-formylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-(2-fluoro-4-formylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-(2-fluoro-4-formylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile is CN1CCCN(Cc2ccc(-c3ccc(C=O)cc3F)c(C#N)c2)CC1.
What is the InChIKey of 2-(2-fluoro-4-formylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile?
The InChIKey is JCPHNZGJBMVMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O/c1-24-7-2-8-25(10-9-24)14-16-3-5-19(18(11-16)13-23)20-6-4-17(15-26)12-21(20)22/h3-6,11-12,15H,2,7-10,14H2,1H3.
What are the key properties of 2-(2-fluoro-4-formylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile?
2-(2-fluoro-4-formylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile has a molecular weight of 351.43 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-formylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile is sourced from PubChem (CID 86300900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).