4-benzyl-3-ethyl-1-(2-pyridin-3-yloxyacetyl)-1,4-diazepan-5-one

C21H25N3O3 — CID 56874579

IUPAC4-benzyl-3-ethyl-1-(2-pyridin-3-yloxyacetyl)-1,4-diazepan-5-one
SMILESCCC1CN(C(=O)COc2cccnc2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C21H25N3O3/c1-2-18-15-23(21(26)16-27-19-9-6-11-22-13-19)12-10-20(25)24(18)14-17-7-4-3-5-8-17/h3-9,11,13,18H,2,10,12,14-16H2,1H3
InChIKeyGBJZTSFEORDLGI-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.50
Rot. Bonds6

About 4-benzyl-3-ethyl-1-(2-pyridin-3-yloxyacetyl)-1,4-diazepan-5-one

4-benzyl-3-ethyl-1-(2-pyridin-3-yloxyacetyl)-1,4-diazepan-5-one (PubChem CID 56874579) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-benzyl-3-ethyl-1-(2-pyridin-3-yloxyacetyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-benzyl-3-ethyl-1-(2-pyridin-3-yloxyacetyl)-1,4-diazepan-5-one
PubChem CID56874579
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name4-benzyl-3-ethyl-1-(2-pyridin-3-yloxyacetyl)-1,4-diazepan-5-one
SMILESCCC1CN(C(=O)COc2cccnc2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C21H25N3O3/c1-2-18-15-23(21(26)16-27-19-9-6-11-22-13-19)12-10-20(25)24(18)14-17-7-4-3-5-8-17/h3-9,11,13,18H,2,10,12,14-16H2,1H3
InChIKeyGBJZTSFEORDLGI-UHFFFAOYSA-N
XLogP2.50
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-4-benzyl-3-ethyl-1-(2-methoxyacetyl)-1,4-diazepan-5-one
CID 95554793
4-benzyl-3-ethyl-1-(2-imidazol-1-ylacetyl)-1,4-diazepan-5-one
CID 56864113
4-benzyl-1-[2-(dimethylamino)acetyl]-3-ethyl-1,4-diazepan-5-one
CID 56871600
4-benzyl-3-ethyl-1-[2-(methylamino)acetyl]-1,4-diazepan-5-one
CID 56874749
4-benzyl-3-ethyl-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
CID 56875104
(3S)-4-benzyl-1-(cyclobutanecarbonyl)-3-ethyl-1,4-diazepan-5-one
CID 95402573
4-benzyl-3-ethyl-1-[2-(tetrazol-1-yl)acetyl]-1,4-diazepan-5-one
CID 56866890
4-benzyl-3-ethyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
CID 56863506
(3R)-4-benzyl-3-ethyl-1-(2-ethylpyrimidine-5-carbonyl)-1,4-diazepan-5-one
CID 95551067
(3S)-4-benzyl-3-ethyl-1-[3-(1,2,4-triazol-4-yl)propanoyl]-1,4-diazepan-5-one
CID 95543224
(3R)-4-benzyl-N,3-diethyl-5-oxo-1,4-diazepane-1-carboxamide
CID 95557958
4-benzyl-N,3-diethyl-5-oxo-1,4-diazepane-1-carboxamide
CID 56878549

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-ethyl-1-(2-pyridin-3-yloxyacetyl)-1,4-diazepan-5-one?
The IUPAC name of 4-benzyl-3-ethyl-1-(2-pyridin-3-yloxyacetyl)-1,4-diazepan-5-one (CID 56874579) is 4-benzyl-3-ethyl-1-(2-pyridin-3-yloxyacetyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-benzyl-3-ethyl-1-(2-pyridin-3-yloxyacetyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-benzyl-3-ethyl-1-(2-pyridin-3-yloxyacetyl)-1,4-diazepan-5-one is CCC1CN(C(=O)COc2cccnc2)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-ethyl-1-(2-pyridin-3-yloxyacetyl)-1,4-diazepan-5-one?
The InChIKey is GBJZTSFEORDLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-2-18-15-23(21(26)16-27-19-9-6-11-22-13-19)12-10-20(25)24(18)14-17-7-4-3-5-8-17/h3-9,11,13,18H,2,10,12,14-16H2,1H3.
What are the key properties of 4-benzyl-3-ethyl-1-(2-pyridin-3-yloxyacetyl)-1,4-diazepan-5-one?
4-benzyl-3-ethyl-1-(2-pyridin-3-yloxyacetyl)-1,4-diazepan-5-one has a molecular weight of 367.45 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-ethyl-1-(2-pyridin-3-yloxyacetyl)-1,4-diazepan-5-one is sourced from PubChem (CID 56874579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).