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

C16H30N2O — CID 58493328

IUPAC6,7-ditert-butyl-3,3,4-trimethyl-1,5-dihydro-1,4-diazepin-2-one
SMILESCN1CC(C(C)(C)C)=C(C(C)(C)C)NC(=O)C1(C)C
InChIInChI=1S/C16H30N2O/c1-14(2,3)11-10-18(9)16(7,8)13(19)17-12(11)15(4,5)6/h10H2,1-9H3,(H,17,19)
InChIKeyCOZGTKFFSQYWQE-UHFFFAOYSA-N
MW266.43 g/mol
LogP3.17
Rot. Bonds

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

6,7-ditert-butyl-3,3,4-trimethyl-1,5-dihydro-1,4-diazepin-2-one (PubChem CID 58493328) has the molecular formula C16H30N2O and a molecular weight of 266.43 g/mol. Its IUPAC name is 6,7-ditert-butyl-3,3,4-trimethyl-1,5-dihydro-1,4-diazepin-2-one.

Molecular Properties

Compound Name6,7-ditert-butyl-3,3,4-trimethyl-1,5-dihydro-1,4-diazepin-2-one
PubChem CID58493328
Molecular FormulaC16H30N2O
Molecular Weight266.43 g/mol
Exact Mass266.24
IUPAC Name6,7-ditert-butyl-3,3,4-trimethyl-1,5-dihydro-1,4-diazepin-2-one
SMILESCN1CC(C(C)(C)C)=C(C(C)(C)C)NC(=O)C1(C)C
InChIInChI=1S/C16H30N2O/c1-14(2,3)11-10-18(9)16(7,8)13(19)17-12(11)15(4,5)6/h10H2,1-9H3,(H,17,19)
InChIKeyCOZGTKFFSQYWQE-UHFFFAOYSA-N
XLogP3.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 53.17
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-3,3,4-trimethyl-1,5-dihydro-1,4-diazepin-2-one?
The IUPAC name of 6,7-ditert-butyl-3,3,4-trimethyl-1,5-dihydro-1,4-diazepin-2-one (CID 58493328) is 6,7-ditert-butyl-3,3,4-trimethyl-1,5-dihydro-1,4-diazepin-2-one.
What is the SMILES notation for 6,7-ditert-butyl-3,3,4-trimethyl-1,5-dihydro-1,4-diazepin-2-one?
The canonical SMILES for 6,7-ditert-butyl-3,3,4-trimethyl-1,5-dihydro-1,4-diazepin-2-one is CN1CC(C(C)(C)C)=C(C(C)(C)C)NC(=O)C1(C)C.
What is the InChIKey of 6,7-ditert-butyl-3,3,4-trimethyl-1,5-dihydro-1,4-diazepin-2-one?
The InChIKey is COZGTKFFSQYWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O/c1-14(2,3)11-10-18(9)16(7,8)13(19)17-12(11)15(4,5)6/h10H2,1-9H3,(H,17,19).
What are the key properties of 6,7-ditert-butyl-3,3,4-trimethyl-1,5-dihydro-1,4-diazepin-2-one?
6,7-ditert-butyl-3,3,4-trimethyl-1,5-dihydro-1,4-diazepin-2-one has a molecular weight of 266.43 g/mol, XLogP of 3.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-ditert-butyl-3,3,4-trimethyl-1,5-dihydro-1,4-diazepin-2-one is sourced from PubChem (CID 58493328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).