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'}

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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).