7-methyl-1,4-diazepan-5-one

C6H12N2O — CID 45117250

IUPAC7-methyl-1,4-diazepan-5-one
SMILESCC1CC(=O)NCCN1
InChIInChI=1S/C6H12N2O/c1-5-4-6(9)8-3-2-7-5/h5,7H,2-4H2,1H3,(H,8,9)
InChIKeyBJPCEVKBOAXMAH-UHFFFAOYSA-N
MW128.18 g/mol
LogP-0.52
Rot. Bonds

About 7-methyl-1,4-diazepan-5-one

7-methyl-1,4-diazepan-5-one (PubChem CID 45117250) has the molecular formula C6H12N2O and a molecular weight of 128.18 g/mol. Its IUPAC name is 7-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name7-methyl-1,4-diazepan-5-one
PubChem CID45117250
Molecular FormulaC6H12N2O
Molecular Weight128.18 g/mol
Exact Mass128.09
IUPAC Name7-methyl-1,4-diazepan-5-one
SMILESCC1CC(=O)NCCN1
InChIInChI=1S/C6H12N2O/c1-5-4-6(9)8-3-2-7-5/h5,7H,2-4H2,1H3,(H,8,9)
InChIKeyBJPCEVKBOAXMAH-UHFFFAOYSA-N
XLogP-0.52
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.18
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,7,7-Tetramethyl-1,4-diazepan-5-one
CID 546910
1,4-Diazepan-5-one
CID 2737264
3-Methyl-1,4-diazepan-2-one
CID 17808893
7-(Trifluoromethyl)-1,4-diazepan-5-one
CID 45791404
(S)-3-Methyl-1,4-diazepan-2-one
CID 15023857
4-Methyl-1,4-diazepan-5-one hydrochloride
CID 18506888
1,4-Diazepan-5-one hydrochloride
CID 23090369
1-Acetyl-1,4-diazepan-5-one
CID 60707887
1-Cyclopropyl-1,4-diazepan-5-one
CID 71755456
2,2-Dimethyl-1,4-diazepan-5-one
CID 84648780
4-Methyl-1,4-diazepan-5-one dihydrochloride
CID 122156623
7,7-Dimethyl-1,4-diazepan-5-one
CID 122573960

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1,4-diazepan-5-one?
The IUPAC name of 7-methyl-1,4-diazepan-5-one (CID 45117250) is 7-methyl-1,4-diazepan-5-one.
What is the SMILES notation for 7-methyl-1,4-diazepan-5-one?
The canonical SMILES for 7-methyl-1,4-diazepan-5-one is CC1CC(=O)NCCN1.
What is the InChIKey of 7-methyl-1,4-diazepan-5-one?
The InChIKey is BJPCEVKBOAXMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O/c1-5-4-6(9)8-3-2-7-5/h5,7H,2-4H2,1H3,(H,8,9).
What are the key properties of 7-methyl-1,4-diazepan-5-one?
7-methyl-1,4-diazepan-5-one has a molecular weight of 128.18 g/mol, XLogP of -0.52, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 45117250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).