6,7-ditert-butyl-1,4-dimethyl-2,5-dihydro-1,4-diazepin-3-one

C15H28N2O — CID 23592071

IUPAC6,7-ditert-butyl-1,4-dimethyl-2,5-dihydro-1,4-diazepin-3-one
SMILESCN1CC(C(C)(C)C)=C(C(C)(C)C)N(C)CC1=O
InChIInChI=1S/C15H28N2O/c1-14(2,3)11-9-16(7)12(18)10-17(8)13(11)15(4,5)6/h9-10H2,1-8H3
InChIKeyMYTAZSJXNSQQMW-UHFFFAOYSA-N
MW252.40 g/mol
LogP2.74
Rot. Bonds

About 6,7-ditert-butyl-1,4-dimethyl-2,5-dihydro-1,4-diazepin-3-one

6,7-ditert-butyl-1,4-dimethyl-2,5-dihydro-1,4-diazepin-3-one (PubChem CID 23592071) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is 6,7-ditert-butyl-1,4-dimethyl-2,5-dihydro-1,4-diazepin-3-one.

Molecular Properties

Compound Name6,7-ditert-butyl-1,4-dimethyl-2,5-dihydro-1,4-diazepin-3-one
PubChem CID23592071
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name6,7-ditert-butyl-1,4-dimethyl-2,5-dihydro-1,4-diazepin-3-one
SMILESCN1CC(C(C)(C)C)=C(C(C)(C)C)N(C)CC1=O
InChIInChI=1S/C15H28N2O/c1-14(2,3)11-9-16(7)12(18)10-17(8)13(11)15(4,5)6/h9-10H2,1-8H3
InChIKeyMYTAZSJXNSQQMW-UHFFFAOYSA-N
XLogP2.74
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,7-ditert-butyl-1,4-dimethyl-2,5-dihydro-1,4-diazepin-3-one?
The IUPAC name of 6,7-ditert-butyl-1,4-dimethyl-2,5-dihydro-1,4-diazepin-3-one (CID 23592071) is 6,7-ditert-butyl-1,4-dimethyl-2,5-dihydro-1,4-diazepin-3-one.
What is the SMILES notation for 6,7-ditert-butyl-1,4-dimethyl-2,5-dihydro-1,4-diazepin-3-one?
The canonical SMILES for 6,7-ditert-butyl-1,4-dimethyl-2,5-dihydro-1,4-diazepin-3-one is CN1CC(C(C)(C)C)=C(C(C)(C)C)N(C)CC1=O.
What is the InChIKey of 6,7-ditert-butyl-1,4-dimethyl-2,5-dihydro-1,4-diazepin-3-one?
The InChIKey is MYTAZSJXNSQQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O/c1-14(2,3)11-9-16(7)12(18)10-17(8)13(11)15(4,5)6/h9-10H2,1-8H3.
What are the key properties of 6,7-ditert-butyl-1,4-dimethyl-2,5-dihydro-1,4-diazepin-3-one?
6,7-ditert-butyl-1,4-dimethyl-2,5-dihydro-1,4-diazepin-3-one has a molecular weight of 252.40 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-ditert-butyl-1,4-dimethyl-2,5-dihydro-1,4-diazepin-3-one is sourced from PubChem (CID 23592071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).