4-tert-butyl-7,7-dimethyl-1,4-diazepan-5-one

C11H22N2O — CID 117023395

IUPAC4-tert-butyl-7,7-dimethyl-1,4-diazepan-5-one
SMILESCC1(C)CC(=O)N(C(C)(C)C)CCN1
InChIInChI=1S/C11H22N2O/c1-10(2,3)13-7-6-12-11(4,5)8-9(13)14/h12H,6-8H2,1-5H3
InChIKeyUMBLFYPEYUKEAU-UHFFFAOYSA-N
MW198.31 g/mol
LogP1.39
Rot. Bonds

About 4-tert-butyl-7,7-dimethyl-1,4-diazepan-5-one

4-tert-butyl-7,7-dimethyl-1,4-diazepan-5-one (PubChem CID 117023395) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 4-tert-butyl-7,7-dimethyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-tert-butyl-7,7-dimethyl-1,4-diazepan-5-one
PubChem CID117023395
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name4-tert-butyl-7,7-dimethyl-1,4-diazepan-5-one
SMILESCC1(C)CC(=O)N(C(C)(C)C)CCN1
InChIInChI=1S/C11H22N2O/c1-10(2,3)13-7-6-12-11(4,5)8-9(13)14/h12H,6-8H2,1-5H3
InChIKeyUMBLFYPEYUKEAU-UHFFFAOYSA-N
XLogP1.39
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-7,7-dimethyl-1,4-diazepan-5-one?
The IUPAC name of 4-tert-butyl-7,7-dimethyl-1,4-diazepan-5-one (CID 117023395) is 4-tert-butyl-7,7-dimethyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-tert-butyl-7,7-dimethyl-1,4-diazepan-5-one?
The canonical SMILES for 4-tert-butyl-7,7-dimethyl-1,4-diazepan-5-one is CC1(C)CC(=O)N(C(C)(C)C)CCN1.
What is the InChIKey of 4-tert-butyl-7,7-dimethyl-1,4-diazepan-5-one?
The InChIKey is UMBLFYPEYUKEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-10(2,3)13-7-6-12-11(4,5)8-9(13)14/h12H,6-8H2,1-5H3.
What are the key properties of 4-tert-butyl-7,7-dimethyl-1,4-diazepan-5-one?
4-tert-butyl-7,7-dimethyl-1,4-diazepan-5-one has a molecular weight of 198.31 g/mol, XLogP of 1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-7,7-dimethyl-1,4-diazepan-5-one is sourced from PubChem (CID 117023395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).