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

C17H30N2O — CID 20872151

IUPAC1-butyl-5,6-ditert-butyl-2H-1,4-diazepin-7-one
SMILESCCCCN1CC=NC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C17H30N2O/c1-8-9-11-19-12-10-18-14(17(5,6)7)13(15(19)20)16(2,3)4/h10H,8-9,11-12H2,1-7H3
InChIKeyKATMJMJPIXWDTE-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.05
Rot. Bonds3

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

1-butyl-5,6-ditert-butyl-2H-1,4-diazepin-7-one (PubChem CID 20872151) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is 1-butyl-5,6-ditert-butyl-2H-1,4-diazepin-7-one.

Molecular Properties

Compound Name1-butyl-5,6-ditert-butyl-2H-1,4-diazepin-7-one
PubChem CID20872151
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name1-butyl-5,6-ditert-butyl-2H-1,4-diazepin-7-one
SMILESCCCCN1CC=NC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C17H30N2O/c1-8-9-11-19-12-10-18-14(17(5,6)7)13(15(19)20)16(2,3)4/h10H,8-9,11-12H2,1-7H3
InChIKeyKATMJMJPIXWDTE-UHFFFAOYSA-N
XLogP4.05
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5,6-ditert-butyl-2H-1,4-diazepin-7-one?
The IUPAC name of 1-butyl-5,6-ditert-butyl-2H-1,4-diazepin-7-one (CID 20872151) is 1-butyl-5,6-ditert-butyl-2H-1,4-diazepin-7-one.
What is the SMILES notation for 1-butyl-5,6-ditert-butyl-2H-1,4-diazepin-7-one?
The canonical SMILES for 1-butyl-5,6-ditert-butyl-2H-1,4-diazepin-7-one is CCCCN1CC=NC(C(C)(C)C)=C(C(C)(C)C)C1=O.
What is the InChIKey of 1-butyl-5,6-ditert-butyl-2H-1,4-diazepin-7-one?
The InChIKey is KATMJMJPIXWDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O/c1-8-9-11-19-12-10-18-14(17(5,6)7)13(15(19)20)16(2,3)4/h10H,8-9,11-12H2,1-7H3.
What are the key properties of 1-butyl-5,6-ditert-butyl-2H-1,4-diazepin-7-one?
1-butyl-5,6-ditert-butyl-2H-1,4-diazepin-7-one has a molecular weight of 278.44 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5,6-ditert-butyl-2H-1,4-diazepin-7-one is sourced from PubChem (CID 20872151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).