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

C14H26N2O — CID 23592129

IUPAC6,7-ditert-butyl-4-methyl-3,5-dihydro-1H-1,4-diazepin-2-one
SMILESCN1CC(=O)NC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C14H26N2O/c1-13(2,3)10-8-16(7)9-11(17)15-12(10)14(4,5)6/h8-9H2,1-7H3,(H,15,17)
InChIKeyPLUVMQYHOLIJJX-UHFFFAOYSA-N
MW238.37 g/mol
LogP2.39
Rot. Bonds

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

6,7-ditert-butyl-4-methyl-3,5-dihydro-1H-1,4-diazepin-2-one (PubChem CID 23592129) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is 6,7-ditert-butyl-4-methyl-3,5-dihydro-1H-1,4-diazepin-2-one.

Molecular Properties

Compound Name6,7-ditert-butyl-4-methyl-3,5-dihydro-1H-1,4-diazepin-2-one
PubChem CID23592129
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name6,7-ditert-butyl-4-methyl-3,5-dihydro-1H-1,4-diazepin-2-one
SMILESCN1CC(=O)NC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C14H26N2O/c1-13(2,3)10-8-16(7)9-11(17)15-12(10)14(4,5)6/h8-9H2,1-7H3,(H,15,17)
InChIKeyPLUVMQYHOLIJJX-UHFFFAOYSA-N
XLogP2.39
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.39
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-methyl-3,5-dihydro-1H-1,4-diazepin-2-one?
The IUPAC name of 6,7-ditert-butyl-4-methyl-3,5-dihydro-1H-1,4-diazepin-2-one (CID 23592129) is 6,7-ditert-butyl-4-methyl-3,5-dihydro-1H-1,4-diazepin-2-one.
What is the SMILES notation for 6,7-ditert-butyl-4-methyl-3,5-dihydro-1H-1,4-diazepin-2-one?
The canonical SMILES for 6,7-ditert-butyl-4-methyl-3,5-dihydro-1H-1,4-diazepin-2-one is CN1CC(=O)NC(C(C)(C)C)=C(C(C)(C)C)C1.
What is the InChIKey of 6,7-ditert-butyl-4-methyl-3,5-dihydro-1H-1,4-diazepin-2-one?
The InChIKey is PLUVMQYHOLIJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O/c1-13(2,3)10-8-16(7)9-11(17)15-12(10)14(4,5)6/h8-9H2,1-7H3,(H,15,17).
What are the key properties of 6,7-ditert-butyl-4-methyl-3,5-dihydro-1H-1,4-diazepin-2-one?
6,7-ditert-butyl-4-methyl-3,5-dihydro-1H-1,4-diazepin-2-one has a molecular weight of 238.37 g/mol, XLogP of 2.39, 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-4-methyl-3,5-dihydro-1H-1,4-diazepin-2-one is sourced from PubChem (CID 23592129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).