7-(2,4-dimethoxyphenyl)-1,4-diazepan-5-one

C13H18N2O3 — CID 82297415

IUPAC7-(2,4-dimethoxyphenyl)-1,4-diazepan-5-one
SMILESCOc1ccc(C2CC(=O)NCCN2)c(OC)c1
InChIInChI=1S/C13H18N2O3/c1-17-9-3-4-10(12(7-9)18-2)11-8-13(16)15-6-5-14-11/h3-4,7,11,14H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyUQXWTKGZUJHZRY-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.85
Rot. Bonds3

About 7-(2,4-dimethoxyphenyl)-1,4-diazepan-5-one

7-(2,4-dimethoxyphenyl)-1,4-diazepan-5-one (PubChem CID 82297415) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 7-(2,4-dimethoxyphenyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name7-(2,4-dimethoxyphenyl)-1,4-diazepan-5-one
PubChem CID82297415
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name7-(2,4-dimethoxyphenyl)-1,4-diazepan-5-one
SMILESCOc1ccc(C2CC(=O)NCCN2)c(OC)c1
InChIInChI=1S/C13H18N2O3/c1-17-9-3-4-10(12(7-9)18-2)11-8-13(16)15-6-5-14-11/h3-4,7,11,14H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyUQXWTKGZUJHZRY-UHFFFAOYSA-N
XLogP0.85
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(2,4-dimethoxyphenyl)piperazine;hydrochloride
CID 171194245
(2S)-2-(2,4-dimethoxyphenyl)piperidine
CID 7022848
(2R)-2-(2,4-dimethoxyphenyl)piperidine;hydrochloride
CID 171195361
5-amino-6-(2,4-dimethoxyphenyl)piperidin-2-one
CID 64541230
7-(3-fluoro-2,4-dimethylphenyl)-1,4-diazepan-5-one
CID 84798191
2-[4-(2,4-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile
CID 116980156
(3S,5S)-5-(2,4-dimethoxyphenyl)-3-methylthiomorpholin-2-one
CID 66748791
(2R,3S,5S,6S)-2,6-bis(2,4-dimethoxyphenyl)-3,5-dimethylpiperidin-4-one
CID 7373110
3-(2,4-dimethoxyphenyl)-6-methyl-1,4-thiazepane
CID 66226613
2-(2,5-dimethoxyphenyl)azetidine
CID 55295985
1-(2,4-dimethoxyphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine
CID 82300465
(2R)-2-[2-methoxy-4-(trifluoromethoxy)phenyl]pyrrolidine
CID 171196183

Frequently Asked Questions

What is the IUPAC name of 7-(2,4-dimethoxyphenyl)-1,4-diazepan-5-one?
The IUPAC name of 7-(2,4-dimethoxyphenyl)-1,4-diazepan-5-one (CID 82297415) is 7-(2,4-dimethoxyphenyl)-1,4-diazepan-5-one.
What is the SMILES notation for 7-(2,4-dimethoxyphenyl)-1,4-diazepan-5-one?
The canonical SMILES for 7-(2,4-dimethoxyphenyl)-1,4-diazepan-5-one is COc1ccc(C2CC(=O)NCCN2)c(OC)c1.
What is the InChIKey of 7-(2,4-dimethoxyphenyl)-1,4-diazepan-5-one?
The InChIKey is UQXWTKGZUJHZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-17-9-3-4-10(12(7-9)18-2)11-8-13(16)15-6-5-14-11/h3-4,7,11,14H,5-6,8H2,1-2H3,(H,15,16).
What are the key properties of 7-(2,4-dimethoxyphenyl)-1,4-diazepan-5-one?
7-(2,4-dimethoxyphenyl)-1,4-diazepan-5-one has a molecular weight of 250.30 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-dimethoxyphenyl)-1,4-diazepan-5-one is sourced from PubChem (CID 82297415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).