4-benzyl-3-ethyl-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one

C20H25N3O — CID 56875104

IUPAC4-benzyl-3-ethyl-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
SMILESCCC1CN(Cc2cccnc2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C20H25N3O/c1-2-19-16-22(14-18-9-6-11-21-13-18)12-10-20(24)23(19)15-17-7-4-3-5-8-17/h3-9,11,13,19H,2,10,12,14-16H2,1H3
InChIKeyQYRJFTKTBMCHLT-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.09
Rot. Bonds5

About 4-benzyl-3-ethyl-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one

4-benzyl-3-ethyl-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one (PubChem CID 56875104) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 4-benzyl-3-ethyl-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-benzyl-3-ethyl-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
PubChem CID56875104
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name4-benzyl-3-ethyl-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
SMILESCCC1CN(Cc2cccnc2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C20H25N3O/c1-2-19-16-22(14-18-9-6-11-21-13-18)12-10-20(24)23(19)15-17-7-4-3-5-8-17/h3-9,11,13,19H,2,10,12,14-16H2,1H3
InChIKeyQYRJFTKTBMCHLT-UHFFFAOYSA-N
XLogP3.09
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-4-benzyl-3-ethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one
CID 95555143
4-benzyl-3-ethyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-5-one
CID 56866352
3-[[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile
CID 95552289
4-benzyl-3-ethyl-1-[3-(4-methylpyrazol-1-yl)propyl]-1,4-diazepan-5-one
CID 56869740
(3R)-4-benzyl-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-ethyl-1,4-diazepan-5-one
CID 95402715
4-benzyl-3-ethyl-1-(2-pyridin-3-yloxyacetyl)-1,4-diazepan-5-one
CID 56874579
2-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 95444816
4-benzyl-3-ethyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepan-5-one
CID 56868649
4-benzyl-3-ethyl-1-(4,4,4-trifluorobutyl)-1,4-diazepan-5-one
CID 56862102
(3S)-4-benzyl-3-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)-1,4-diazepan-5-one
CID 95556771
4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3-ethyl-1,4-diazepan-5-one
CID 56863961
(3S)-4-benzyl-1-(cyclobutanecarbonyl)-3-ethyl-1,4-diazepan-5-one
CID 95402573

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-ethyl-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one?
The IUPAC name of 4-benzyl-3-ethyl-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one (CID 56875104) is 4-benzyl-3-ethyl-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-benzyl-3-ethyl-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-benzyl-3-ethyl-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one is CCC1CN(Cc2cccnc2)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-ethyl-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one?
The InChIKey is QYRJFTKTBMCHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-2-19-16-22(14-18-9-6-11-21-13-18)12-10-20(24)23(19)15-17-7-4-3-5-8-17/h3-9,11,13,19H,2,10,12,14-16H2,1H3.
What are the key properties of 4-benzyl-3-ethyl-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one?
4-benzyl-3-ethyl-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one has a molecular weight of 323.44 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-ethyl-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 56875104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).