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

C17H32N2O — CID 23552408

IUPAC6,7-ditert-butyl-1-methyl-4-propyl-2,5-dihydro-1,4-diazepin-3-one
SMILESCCCN1CC(C(C)(C)C)=C(C(C)(C)C)N(C)CC1=O
InChIInChI=1S/C17H32N2O/c1-9-10-19-11-13(16(2,3)4)15(17(5,6)7)18(8)12-14(19)20/h9-12H2,1-8H3
InChIKeyNGBQSDOMHVJKCH-UHFFFAOYSA-N
MW280.46 g/mol
LogP3.52
Rot. Bonds2

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

6,7-ditert-butyl-1-methyl-4-propyl-2,5-dihydro-1,4-diazepin-3-one (PubChem CID 23552408) has the molecular formula C17H32N2O and a molecular weight of 280.46 g/mol. Its IUPAC name is 6,7-ditert-butyl-1-methyl-4-propyl-2,5-dihydro-1,4-diazepin-3-one.

Molecular Properties

Compound Name6,7-ditert-butyl-1-methyl-4-propyl-2,5-dihydro-1,4-diazepin-3-one
PubChem CID23552408
Molecular FormulaC17H32N2O
Molecular Weight280.46 g/mol
Exact Mass280.25
IUPAC Name6,7-ditert-butyl-1-methyl-4-propyl-2,5-dihydro-1,4-diazepin-3-one
SMILESCCCN1CC(C(C)(C)C)=C(C(C)(C)C)N(C)CC1=O
InChIInChI=1S/C17H32N2O/c1-9-10-19-11-13(16(2,3)4)15(17(5,6)7)18(8)12-14(19)20/h9-12H2,1-8H3
InChIKeyNGBQSDOMHVJKCH-UHFFFAOYSA-N
XLogP3.52
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 53.52
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-methyl-4-propyl-2,5-dihydro-1,4-diazepin-3-one?
The IUPAC name of 6,7-ditert-butyl-1-methyl-4-propyl-2,5-dihydro-1,4-diazepin-3-one (CID 23552408) is 6,7-ditert-butyl-1-methyl-4-propyl-2,5-dihydro-1,4-diazepin-3-one.
What is the SMILES notation for 6,7-ditert-butyl-1-methyl-4-propyl-2,5-dihydro-1,4-diazepin-3-one?
The canonical SMILES for 6,7-ditert-butyl-1-methyl-4-propyl-2,5-dihydro-1,4-diazepin-3-one is CCCN1CC(C(C)(C)C)=C(C(C)(C)C)N(C)CC1=O.
What is the InChIKey of 6,7-ditert-butyl-1-methyl-4-propyl-2,5-dihydro-1,4-diazepin-3-one?
The InChIKey is NGBQSDOMHVJKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O/c1-9-10-19-11-13(16(2,3)4)15(17(5,6)7)18(8)12-14(19)20/h9-12H2,1-8H3.
What are the key properties of 6,7-ditert-butyl-1-methyl-4-propyl-2,5-dihydro-1,4-diazepin-3-one?
6,7-ditert-butyl-1-methyl-4-propyl-2,5-dihydro-1,4-diazepin-3-one has a molecular weight of 280.46 g/mol, XLogP of 3.52, 2 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-methyl-4-propyl-2,5-dihydro-1,4-diazepin-3-one is sourced from PubChem (CID 23552408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).