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

C17H32N2O — CID 20872149

IUPAC4-butyl-6,7-ditert-butyl-3,5-dihydro-1H-1,4-diazepin-2-one
SMILESCCCCN1CC(=O)NC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C17H32N2O/c1-8-9-10-19-11-13(16(2,3)4)15(17(5,6)7)18-14(20)12-19/h8-12H2,1-7H3,(H,18,20)
InChIKeyLPFVPJJNRQGFHD-UHFFFAOYSA-N
MW280.46 g/mol
LogP3.56
Rot. Bonds3

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

4-butyl-6,7-ditert-butyl-3,5-dihydro-1H-1,4-diazepin-2-one (PubChem CID 20872149) has the molecular formula C17H32N2O and a molecular weight of 280.46 g/mol. Its IUPAC name is 4-butyl-6,7-ditert-butyl-3,5-dihydro-1H-1,4-diazepin-2-one.

Molecular Properties

Compound Name4-butyl-6,7-ditert-butyl-3,5-dihydro-1H-1,4-diazepin-2-one
PubChem CID20872149
Molecular FormulaC17H32N2O
Molecular Weight280.46 g/mol
Exact Mass280.25
IUPAC Name4-butyl-6,7-ditert-butyl-3,5-dihydro-1H-1,4-diazepin-2-one
SMILESCCCCN1CC(=O)NC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C17H32N2O/c1-8-9-10-19-11-13(16(2,3)4)15(17(5,6)7)18-14(20)12-19/h8-12H2,1-7H3,(H,18,20)
InChIKeyLPFVPJJNRQGFHD-UHFFFAOYSA-N
XLogP3.56
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-6,7-ditert-butyl-3,5-dihydro-1H-1,4-diazepin-2-one?
The IUPAC name of 4-butyl-6,7-ditert-butyl-3,5-dihydro-1H-1,4-diazepin-2-one (CID 20872149) is 4-butyl-6,7-ditert-butyl-3,5-dihydro-1H-1,4-diazepin-2-one.
What is the SMILES notation for 4-butyl-6,7-ditert-butyl-3,5-dihydro-1H-1,4-diazepin-2-one?
The canonical SMILES for 4-butyl-6,7-ditert-butyl-3,5-dihydro-1H-1,4-diazepin-2-one is CCCCN1CC(=O)NC(C(C)(C)C)=C(C(C)(C)C)C1.
What is the InChIKey of 4-butyl-6,7-ditert-butyl-3,5-dihydro-1H-1,4-diazepin-2-one?
The InChIKey is LPFVPJJNRQGFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O/c1-8-9-10-19-11-13(16(2,3)4)15(17(5,6)7)18-14(20)12-19/h8-12H2,1-7H3,(H,18,20).
What are the key properties of 4-butyl-6,7-ditert-butyl-3,5-dihydro-1H-1,4-diazepin-2-one?
4-butyl-6,7-ditert-butyl-3,5-dihydro-1H-1,4-diazepin-2-one has a molecular weight of 280.46 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-6,7-ditert-butyl-3,5-dihydro-1H-1,4-diazepin-2-one is sourced from PubChem (CID 20872149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).