4,7-dimethyl-1,4,6,7-tetrahydro-1,3-diazepin-5-one

C7H12N2O — CID 163441742

IUPAC4,7-dimethyl-1,4,6,7-tetrahydro-1,3-diazepin-5-one
SMILESCC1CC(=O)C(C)N=CN1
InChIInChI=1S/C7H12N2O/c1-5-3-7(10)6(2)9-4-8-5/h4-6H,3H2,1-2H3,(H,8,9)
InChIKeyAZDVADSVFXBSSC-UHFFFAOYSA-N
MW140.19 g/mol
LogP0.35
Rot. Bonds

About 4,7-dimethyl-1,4,6,7-tetrahydro-1,3-diazepin-5-one

4,7-dimethyl-1,4,6,7-tetrahydro-1,3-diazepin-5-one (PubChem CID 163441742) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is 4,7-dimethyl-1,4,6,7-tetrahydro-1,3-diazepin-5-one.

Molecular Properties

Compound Name4,7-dimethyl-1,4,6,7-tetrahydro-1,3-diazepin-5-one
PubChem CID163441742
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name4,7-dimethyl-1,4,6,7-tetrahydro-1,3-diazepin-5-one
SMILESCC1CC(=O)C(C)N=CN1
InChIInChI=1S/C7H12N2O/c1-5-3-7(10)6(2)9-4-8-5/h4-6H,3H2,1-2H3,(H,8,9)
InChIKeyAZDVADSVFXBSSC-UHFFFAOYSA-N
XLogP0.35
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-1,4,6,7-tetrahydro-1,3-diazepin-5-one?
The IUPAC name of 4,7-dimethyl-1,4,6,7-tetrahydro-1,3-diazepin-5-one (CID 163441742) is 4,7-dimethyl-1,4,6,7-tetrahydro-1,3-diazepin-5-one.
What is the SMILES notation for 4,7-dimethyl-1,4,6,7-tetrahydro-1,3-diazepin-5-one?
The canonical SMILES for 4,7-dimethyl-1,4,6,7-tetrahydro-1,3-diazepin-5-one is CC1CC(=O)C(C)N=CN1.
What is the InChIKey of 4,7-dimethyl-1,4,6,7-tetrahydro-1,3-diazepin-5-one?
The InChIKey is AZDVADSVFXBSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O/c1-5-3-7(10)6(2)9-4-8-5/h4-6H,3H2,1-2H3,(H,8,9).
What are the key properties of 4,7-dimethyl-1,4,6,7-tetrahydro-1,3-diazepin-5-one?
4,7-dimethyl-1,4,6,7-tetrahydro-1,3-diazepin-5-one has a molecular weight of 140.19 g/mol, XLogP of 0.35, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-1,4,6,7-tetrahydro-1,3-diazepin-5-one is sourced from PubChem (CID 163441742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).