4,6-diethyl-1,7-dihydro-1,3-diazepin-2-one

C9H14N2O — CID 175615809

IUPAC4,6-diethyl-1,7-dihydro-1,3-diazepin-2-one
SMILESCCC1=CC(CC)=NC(=O)NC1
InChIInChI=1S/C9H14N2O/c1-3-7-5-8(4-2)11-9(12)10-6-7/h5H,3-4,6H2,1-2H3,(H,10,12)
InChIKeyCKBLEABZGBVVOO-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.90
Rot. Bonds2

About 4,6-diethyl-1,7-dihydro-1,3-diazepin-2-one

4,6-diethyl-1,7-dihydro-1,3-diazepin-2-one (PubChem CID 175615809) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 4,6-diethyl-1,7-dihydro-1,3-diazepin-2-one.

Molecular Properties

Compound Name4,6-diethyl-1,7-dihydro-1,3-diazepin-2-one
PubChem CID175615809
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name4,6-diethyl-1,7-dihydro-1,3-diazepin-2-one
SMILESCCC1=CC(CC)=NC(=O)NC1
InChIInChI=1S/C9H14N2O/c1-3-7-5-8(4-2)11-9(12)10-6-7/h5H,3-4,6H2,1-2H3,(H,10,12)
InChIKeyCKBLEABZGBVVOO-UHFFFAOYSA-N
XLogP1.90
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,6-diethyl-1,7-dihydro-1,3-diazepin-2-one?
The IUPAC name of 4,6-diethyl-1,7-dihydro-1,3-diazepin-2-one (CID 175615809) is 4,6-diethyl-1,7-dihydro-1,3-diazepin-2-one.
What is the SMILES notation for 4,6-diethyl-1,7-dihydro-1,3-diazepin-2-one?
The canonical SMILES for 4,6-diethyl-1,7-dihydro-1,3-diazepin-2-one is CCC1=CC(CC)=NC(=O)NC1.
What is the InChIKey of 4,6-diethyl-1,7-dihydro-1,3-diazepin-2-one?
The InChIKey is CKBLEABZGBVVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-3-7-5-8(4-2)11-9(12)10-6-7/h5H,3-4,6H2,1-2H3,(H,10,12).
What are the key properties of 4,6-diethyl-1,7-dihydro-1,3-diazepin-2-one?
4,6-diethyl-1,7-dihydro-1,3-diazepin-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diethyl-1,7-dihydro-1,3-diazepin-2-one is sourced from PubChem (CID 175615809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).