6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile

C20H22N4O — CID 56880544

IUPAC6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile
SMILESCCC1CN(c2ccc(C#N)cn2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C20H22N4O/c1-2-18-15-23(19-9-8-17(12-21)13-22-19)11-10-20(25)24(18)14-16-6-4-3-5-7-16/h3-9,13,18H,2,10-11,14-15H2,1H3
InChIKeyRTVBDPPTYROWDJ-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.97
Rot. Bonds4

About 6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile

6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile (PubChem CID 56880544) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile
PubChem CID56880544
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile
SMILESCCC1CN(c2ccc(C#N)cn2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C20H22N4O/c1-2-18-15-23(19-9-8-17(12-21)13-22-19)11-10-20(25)24(18)14-16-6-4-3-5-7-16/h3-9,13,18H,2,10-11,14-15H2,1H3
InChIKeyRTVBDPPTYROWDJ-UHFFFAOYSA-N
XLogP2.97
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]pyridine-2-carbonitrile
CID 95549187
(3R)-4-benzyl-1-(6-chloropyridazin-3-yl)-3-ethyl-1,4-diazepan-5-one
CID 95562945
6-(4-benzyl-3-propylpiperazin-1-yl)pyridine-3-carbonitrile
CID 133435807
(3R)-4-benzyl-3-ethyl-1-[6-(methoxymethyl)pyrimidin-4-yl]-1,4-diazepan-5-one
CID 95550892
(3R)-4-benzyl-3-ethyl-1-(5-ethyl-2-methylpyrimidin-4-yl)-1,4-diazepan-5-one
CID 95524879
3-[[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile
CID 95552289
4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3-ethyl-1,4-diazepan-5-one
CID 56863961
(3R)-4-benzyl-3-ethyl-1-(4-methylpyrimidin-2-yl)-1,4-diazepan-5-one
CID 95543260
4-benzyl-3-ethyl-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-5-one
CID 56878361
4-benzyl-3-ethyl-1-(4-methoxypyrimidin-2-yl)-1,4-diazepan-5-one
CID 56868757
6-[(3R)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 95599847
4-benzyl-3-ethyl-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
CID 56875104

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile?
The IUPAC name of 6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile (CID 56880544) is 6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile is CCC1CN(c2ccc(C#N)cn2)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of 6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile?
The InChIKey is RTVBDPPTYROWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-2-18-15-23(19-9-8-17(12-21)13-22-19)11-10-20(25)24(18)14-16-6-4-3-5-7-16/h3-9,13,18H,2,10-11,14-15H2,1H3.
What are the key properties of 6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile?
6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile has a molecular weight of 334.42 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 56880544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).