6-tert-butyl-1-methyl-4-propan-2-yl-1,4-diazepan-5-one

C13H26N2O — CID 21303071

IUPAC6-tert-butyl-1-methyl-4-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)N1CCN(C)CC(C(C)(C)C)C1=O
InChIInChI=1S/C13H26N2O/c1-10(2)15-8-7-14(6)9-11(12(15)16)13(3,4)5/h10-11H,7-9H2,1-6H3
InChIKeyVRRBKPIRTOLMTR-UHFFFAOYSA-N
MW226.36 g/mol
LogP1.83
Rot. Bonds1

About 6-tert-butyl-1-methyl-4-propan-2-yl-1,4-diazepan-5-one

6-tert-butyl-1-methyl-4-propan-2-yl-1,4-diazepan-5-one (PubChem CID 21303071) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 6-tert-butyl-1-methyl-4-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name6-tert-butyl-1-methyl-4-propan-2-yl-1,4-diazepan-5-one
PubChem CID21303071
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name6-tert-butyl-1-methyl-4-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)N1CCN(C)CC(C(C)(C)C)C1=O
InChIInChI=1S/C13H26N2O/c1-10(2)15-8-7-14(6)9-11(12(15)16)13(3,4)5/h10-11H,7-9H2,1-6H3
InChIKeyVRRBKPIRTOLMTR-UHFFFAOYSA-N
XLogP1.83
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1-methyl-4-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of 6-tert-butyl-1-methyl-4-propan-2-yl-1,4-diazepan-5-one (CID 21303071) is 6-tert-butyl-1-methyl-4-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for 6-tert-butyl-1-methyl-4-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for 6-tert-butyl-1-methyl-4-propan-2-yl-1,4-diazepan-5-one is CC(C)N1CCN(C)CC(C(C)(C)C)C1=O.
What is the InChIKey of 6-tert-butyl-1-methyl-4-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is VRRBKPIRTOLMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-10(2)15-8-7-14(6)9-11(12(15)16)13(3,4)5/h10-11H,7-9H2,1-6H3.
What are the key properties of 6-tert-butyl-1-methyl-4-propan-2-yl-1,4-diazepan-5-one?
6-tert-butyl-1-methyl-4-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 226.36 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1-methyl-4-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 21303071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).