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

C17H32N2O — CID 58493242

IUPAC6,7-ditert-butyl-4-(2-methylpropyl)-3,5-dihydro-1H-1,4-diazepin-2-one
SMILESCC(C)CN1CC(=O)NC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C17H32N2O/c1-12(2)9-19-10-13(16(3,4)5)15(17(6,7)8)18-14(20)11-19/h12H,9-11H2,1-8H3,(H,18,20)
InChIKeyWOTILQNDGXYVQG-UHFFFAOYSA-N
MW280.46 g/mol
LogP3.42
Rot. Bonds2

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

6,7-ditert-butyl-4-(2-methylpropyl)-3,5-dihydro-1H-1,4-diazepin-2-one (PubChem CID 58493242) has the molecular formula C17H32N2O and a molecular weight of 280.46 g/mol. Its IUPAC name is 6,7-ditert-butyl-4-(2-methylpropyl)-3,5-dihydro-1H-1,4-diazepin-2-one.

Molecular Properties

Compound Name6,7-ditert-butyl-4-(2-methylpropyl)-3,5-dihydro-1H-1,4-diazepin-2-one
PubChem CID58493242
Molecular FormulaC17H32N2O
Molecular Weight280.46 g/mol
Exact Mass280.25
IUPAC Name6,7-ditert-butyl-4-(2-methylpropyl)-3,5-dihydro-1H-1,4-diazepin-2-one
SMILESCC(C)CN1CC(=O)NC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C17H32N2O/c1-12(2)9-19-10-13(16(3,4)5)15(17(6,7)8)18-14(20)11-19/h12H,9-11H2,1-8H3,(H,18,20)
InChIKeyWOTILQNDGXYVQG-UHFFFAOYSA-N
XLogP3.42
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,7-ditert-butyl-4-(2-methylpropyl)-3,5-dihydro-1H-1,4-diazepin-2-one?
The IUPAC name of 6,7-ditert-butyl-4-(2-methylpropyl)-3,5-dihydro-1H-1,4-diazepin-2-one (CID 58493242) is 6,7-ditert-butyl-4-(2-methylpropyl)-3,5-dihydro-1H-1,4-diazepin-2-one.
What is the SMILES notation for 6,7-ditert-butyl-4-(2-methylpropyl)-3,5-dihydro-1H-1,4-diazepin-2-one?
The canonical SMILES for 6,7-ditert-butyl-4-(2-methylpropyl)-3,5-dihydro-1H-1,4-diazepin-2-one is CC(C)CN1CC(=O)NC(C(C)(C)C)=C(C(C)(C)C)C1.
What is the InChIKey of 6,7-ditert-butyl-4-(2-methylpropyl)-3,5-dihydro-1H-1,4-diazepin-2-one?
The InChIKey is WOTILQNDGXYVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O/c1-12(2)9-19-10-13(16(3,4)5)15(17(6,7)8)18-14(20)11-19/h12H,9-11H2,1-8H3,(H,18,20).
What are the key properties of 6,7-ditert-butyl-4-(2-methylpropyl)-3,5-dihydro-1H-1,4-diazepin-2-one?
6,7-ditert-butyl-4-(2-methylpropyl)-3,5-dihydro-1H-1,4-diazepin-2-one has a molecular weight of 280.46 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-ditert-butyl-4-(2-methylpropyl)-3,5-dihydro-1H-1,4-diazepin-2-one is sourced from PubChem (CID 58493242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).