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

C16H28N2O — CID 23552421

IUPAC5,6-ditert-butyl-1-propyl-2H-1,4-diazepin-7-one
SMILESCCCN1CC=NC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C16H28N2O/c1-8-10-18-11-9-17-13(16(5,6)7)12(14(18)19)15(2,3)4/h9H,8,10-11H2,1-7H3
InChIKeyRLQKAXDLGYHKKZ-UHFFFAOYSA-N
MW264.41 g/mol
LogP3.66
Rot. Bonds2

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

5,6-ditert-butyl-1-propyl-2H-1,4-diazepin-7-one (PubChem CID 23552421) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 5,6-ditert-butyl-1-propyl-2H-1,4-diazepin-7-one.

Molecular Properties

Compound Name5,6-ditert-butyl-1-propyl-2H-1,4-diazepin-7-one
PubChem CID23552421
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name5,6-ditert-butyl-1-propyl-2H-1,4-diazepin-7-one
SMILESCCCN1CC=NC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C16H28N2O/c1-8-10-18-11-9-17-13(16(5,6)7)12(14(18)19)15(2,3)4/h9H,8,10-11H2,1-7H3
InChIKeyRLQKAXDLGYHKKZ-UHFFFAOYSA-N
XLogP3.66
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.66
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-propyl-2H-1,4-diazepin-7-one?
The IUPAC name of 5,6-ditert-butyl-1-propyl-2H-1,4-diazepin-7-one (CID 23552421) is 5,6-ditert-butyl-1-propyl-2H-1,4-diazepin-7-one.
What is the SMILES notation for 5,6-ditert-butyl-1-propyl-2H-1,4-diazepin-7-one?
The canonical SMILES for 5,6-ditert-butyl-1-propyl-2H-1,4-diazepin-7-one is CCCN1CC=NC(C(C)(C)C)=C(C(C)(C)C)C1=O.
What is the InChIKey of 5,6-ditert-butyl-1-propyl-2H-1,4-diazepin-7-one?
The InChIKey is RLQKAXDLGYHKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-8-10-18-11-9-17-13(16(5,6)7)12(14(18)19)15(2,3)4/h9H,8,10-11H2,1-7H3.
What are the key properties of 5,6-ditert-butyl-1-propyl-2H-1,4-diazepin-7-one?
5,6-ditert-butyl-1-propyl-2H-1,4-diazepin-7-one has a molecular weight of 264.41 g/mol, XLogP of 3.66, 2 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-propyl-2H-1,4-diazepin-7-one is sourced from PubChem (CID 23552421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).