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

C15H27NO — CID 23592087

IUPAC5,6-ditert-butyl-1-methyl-3,4-dihydro-2H-azepin-7-one
SMILESCN1CCCC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C15H27NO/c1-14(2,3)11-9-8-10-16(7)13(17)12(11)15(4,5)6/h8-10H2,1-7H3
InChIKeyWRLCXXFFLGRTRE-UHFFFAOYSA-N
MW237.39 g/mol
LogP3.63
Rot. Bonds

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

5,6-ditert-butyl-1-methyl-3,4-dihydro-2H-azepin-7-one (PubChem CID 23592087) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is 5,6-ditert-butyl-1-methyl-3,4-dihydro-2H-azepin-7-one.

Molecular Properties

Compound Name5,6-ditert-butyl-1-methyl-3,4-dihydro-2H-azepin-7-one
PubChem CID23592087
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Name5,6-ditert-butyl-1-methyl-3,4-dihydro-2H-azepin-7-one
SMILESCN1CCCC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C15H27NO/c1-14(2,3)11-9-8-10-16(7)13(17)12(11)15(4,5)6/h8-10H2,1-7H3
InChIKeyWRLCXXFFLGRTRE-UHFFFAOYSA-N
XLogP3.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-1-methyl-3,4-dihydro-2H-azepin-7-one?
The IUPAC name of 5,6-ditert-butyl-1-methyl-3,4-dihydro-2H-azepin-7-one (CID 23592087) is 5,6-ditert-butyl-1-methyl-3,4-dihydro-2H-azepin-7-one.
What is the SMILES notation for 5,6-ditert-butyl-1-methyl-3,4-dihydro-2H-azepin-7-one?
The canonical SMILES for 5,6-ditert-butyl-1-methyl-3,4-dihydro-2H-azepin-7-one is CN1CCCC(C(C)(C)C)=C(C(C)(C)C)C1=O.
What is the InChIKey of 5,6-ditert-butyl-1-methyl-3,4-dihydro-2H-azepin-7-one?
The InChIKey is WRLCXXFFLGRTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO/c1-14(2,3)11-9-8-10-16(7)13(17)12(11)15(4,5)6/h8-10H2,1-7H3.
What are the key properties of 5,6-ditert-butyl-1-methyl-3,4-dihydro-2H-azepin-7-one?
5,6-ditert-butyl-1-methyl-3,4-dihydro-2H-azepin-7-one has a molecular weight of 237.39 g/mol, XLogP of 3.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-1-methyl-3,4-dihydro-2H-azepin-7-one is sourced from PubChem (CID 23592087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).