3-ethyl-6-methyl-1,2,3,6-tetrahydro-1,4-diazepin-7-one

C8H14N2O — CID 20527026

IUPAC3-ethyl-6-methyl-1,2,3,6-tetrahydro-1,4-diazepin-7-one
SMILESCCC1CNC(=O)C(C)C=N1
InChIInChI=1S/C8H14N2O/c1-3-7-5-10-8(11)6(2)4-9-7/h4,6-7H,3,5H2,1-2H3,(H,10,11)
InChIKeyRELPASYYBXCHQJ-UHFFFAOYSA-N
MW154.21 g/mol
LogP0.60
Rot. Bonds1

About 3-ethyl-6-methyl-1,2,3,6-tetrahydro-1,4-diazepin-7-one

3-ethyl-6-methyl-1,2,3,6-tetrahydro-1,4-diazepin-7-one (PubChem CID 20527026) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-ethyl-6-methyl-1,2,3,6-tetrahydro-1,4-diazepin-7-one.

Molecular Properties

Compound Name3-ethyl-6-methyl-1,2,3,6-tetrahydro-1,4-diazepin-7-one
PubChem CID20527026
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name3-ethyl-6-methyl-1,2,3,6-tetrahydro-1,4-diazepin-7-one
SMILESCCC1CNC(=O)C(C)C=N1
InChIInChI=1S/C8H14N2O/c1-3-7-5-10-8(11)6(2)4-9-7/h4,6-7H,3,5H2,1-2H3,(H,10,11)
InChIKeyRELPASYYBXCHQJ-UHFFFAOYSA-N
XLogP0.60
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-methyl-1,2,3,6-tetrahydro-1,4-diazepin-7-one?
The IUPAC name of 3-ethyl-6-methyl-1,2,3,6-tetrahydro-1,4-diazepin-7-one (CID 20527026) is 3-ethyl-6-methyl-1,2,3,6-tetrahydro-1,4-diazepin-7-one.
What is the SMILES notation for 3-ethyl-6-methyl-1,2,3,6-tetrahydro-1,4-diazepin-7-one?
The canonical SMILES for 3-ethyl-6-methyl-1,2,3,6-tetrahydro-1,4-diazepin-7-one is CCC1CNC(=O)C(C)C=N1.
What is the InChIKey of 3-ethyl-6-methyl-1,2,3,6-tetrahydro-1,4-diazepin-7-one?
The InChIKey is RELPASYYBXCHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O/c1-3-7-5-10-8(11)6(2)4-9-7/h4,6-7H,3,5H2,1-2H3,(H,10,11).
What are the key properties of 3-ethyl-6-methyl-1,2,3,6-tetrahydro-1,4-diazepin-7-one?
3-ethyl-6-methyl-1,2,3,6-tetrahydro-1,4-diazepin-7-one has a molecular weight of 154.21 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-methyl-1,2,3,6-tetrahydro-1,4-diazepin-7-one is sourced from PubChem (CID 20527026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).