4-benzyl-1-[4-(4-methylimidazol-1-yl)phenyl]-1,4-diazepan-5-one

C22H24N4O — CID 70796274

IUPAC4-benzyl-1-[4-(4-methylimidazol-1-yl)phenyl]-1,4-diazepan-5-one
SMILESCc1cn(-c2ccc(N3CCC(=O)N(Cc4ccccc4)CC3)cc2)cn1
InChIInChI=1S/C22H24N4O/c1-18-15-26(17-23-18)21-9-7-20(8-10-21)24-12-11-22(27)25(14-13-24)16-19-5-3-2-4-6-19/h2-10,15,17H,11-14,16H2,1H3
InChIKeyRFTODGFKTMLZAB-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.42
Rot. Bonds4

About 4-benzyl-1-[4-(4-methylimidazol-1-yl)phenyl]-1,4-diazepan-5-one

4-benzyl-1-[4-(4-methylimidazol-1-yl)phenyl]-1,4-diazepan-5-one (PubChem CID 70796274) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is 4-benzyl-1-[4-(4-methylimidazol-1-yl)phenyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-benzyl-1-[4-(4-methylimidazol-1-yl)phenyl]-1,4-diazepan-5-one
PubChem CID70796274
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name4-benzyl-1-[4-(4-methylimidazol-1-yl)phenyl]-1,4-diazepan-5-one
SMILESCc1cn(-c2ccc(N3CCC(=O)N(Cc4ccccc4)CC3)cc2)cn1
InChIInChI=1S/C22H24N4O/c1-18-15-26(17-23-18)21-9-7-20(8-10-21)24-12-11-22(27)25(14-13-24)16-19-5-3-2-4-6-19/h2-10,15,17H,11-14,16H2,1H3
InChIKeyRFTODGFKTMLZAB-UHFFFAOYSA-N
XLogP3.42
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[4-(4-methylimidazol-1-yl)phenyl]-1,4-diazepan-5-one?
The IUPAC name of 4-benzyl-1-[4-(4-methylimidazol-1-yl)phenyl]-1,4-diazepan-5-one (CID 70796274) is 4-benzyl-1-[4-(4-methylimidazol-1-yl)phenyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-benzyl-1-[4-(4-methylimidazol-1-yl)phenyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-benzyl-1-[4-(4-methylimidazol-1-yl)phenyl]-1,4-diazepan-5-one is Cc1cn(-c2ccc(N3CCC(=O)N(Cc4ccccc4)CC3)cc2)cn1.
What is the InChIKey of 4-benzyl-1-[4-(4-methylimidazol-1-yl)phenyl]-1,4-diazepan-5-one?
The InChIKey is RFTODGFKTMLZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O/c1-18-15-26(17-23-18)21-9-7-20(8-10-21)24-12-11-22(27)25(14-13-24)16-19-5-3-2-4-6-19/h2-10,15,17H,11-14,16H2,1H3.
What are the key properties of 4-benzyl-1-[4-(4-methylimidazol-1-yl)phenyl]-1,4-diazepan-5-one?
4-benzyl-1-[4-(4-methylimidazol-1-yl)phenyl]-1,4-diazepan-5-one has a molecular weight of 360.46 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[4-(4-methylimidazol-1-yl)phenyl]-1,4-diazepan-5-one is sourced from PubChem (CID 70796274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).