5,6-ditert-butyl-1-methyl-2H-1,4-diazepin-7-one

C14H24N2O — CID 23592131

IUPAC5,6-ditert-butyl-1-methyl-2H-1,4-diazepin-7-one
SMILESCN1CC=NC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C14H24N2O/c1-13(2,3)10-11(14(4,5)6)15-8-9-16(7)12(10)17/h8H,9H2,1-7H3
InChIKeyRXSAGFKMBVKXGA-UHFFFAOYSA-N
MW236.36 g/mol
LogP2.88
Rot. Bonds

About 5,6-ditert-butyl-1-methyl-2H-1,4-diazepin-7-one

5,6-ditert-butyl-1-methyl-2H-1,4-diazepin-7-one (PubChem CID 23592131) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is 5,6-ditert-butyl-1-methyl-2H-1,4-diazepin-7-one.

Molecular Properties

Compound Name5,6-ditert-butyl-1-methyl-2H-1,4-diazepin-7-one
PubChem CID23592131
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name5,6-ditert-butyl-1-methyl-2H-1,4-diazepin-7-one
SMILESCN1CC=NC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C14H24N2O/c1-13(2,3)10-11(14(4,5)6)15-8-9-16(7)12(10)17/h8H,9H2,1-7H3
InChIKeyRXSAGFKMBVKXGA-UHFFFAOYSA-N
XLogP2.88
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-1-methyl-2H-1,4-diazepin-7-one?
The IUPAC name of 5,6-ditert-butyl-1-methyl-2H-1,4-diazepin-7-one (CID 23592131) is 5,6-ditert-butyl-1-methyl-2H-1,4-diazepin-7-one.
What is the SMILES notation for 5,6-ditert-butyl-1-methyl-2H-1,4-diazepin-7-one?
The canonical SMILES for 5,6-ditert-butyl-1-methyl-2H-1,4-diazepin-7-one is CN1CC=NC(C(C)(C)C)=C(C(C)(C)C)C1=O.
What is the InChIKey of 5,6-ditert-butyl-1-methyl-2H-1,4-diazepin-7-one?
The InChIKey is RXSAGFKMBVKXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O/c1-13(2,3)10-11(14(4,5)6)15-8-9-16(7)12(10)17/h8H,9H2,1-7H3.
What are the key properties of 5,6-ditert-butyl-1-methyl-2H-1,4-diazepin-7-one?
5,6-ditert-butyl-1-methyl-2H-1,4-diazepin-7-one has a molecular weight of 236.36 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-1-methyl-2H-1,4-diazepin-7-one is sourced from PubChem (CID 23592131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).