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

C16H29NO — CID 23592077

IUPAC6,7-ditert-butyl-1,4-dimethyl-4,5-dihydro-3H-azepin-2-one
SMILESCC1CC(=O)N(C)C(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C16H29NO/c1-11-9-12(15(2,3)4)14(16(5,6)7)17(8)13(18)10-11/h11H,9-10H2,1-8H3
InChIKeyLZRYJSXUBFFWSR-UHFFFAOYSA-N
MW251.41 g/mol
LogP4.22
Rot. Bonds

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

6,7-ditert-butyl-1,4-dimethyl-4,5-dihydro-3H-azepin-2-one (PubChem CID 23592077) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 6,7-ditert-butyl-1,4-dimethyl-4,5-dihydro-3H-azepin-2-one.

Molecular Properties

Compound Name6,7-ditert-butyl-1,4-dimethyl-4,5-dihydro-3H-azepin-2-one
PubChem CID23592077
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name6,7-ditert-butyl-1,4-dimethyl-4,5-dihydro-3H-azepin-2-one
SMILESCC1CC(=O)N(C)C(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C16H29NO/c1-11-9-12(15(2,3)4)14(16(5,6)7)17(8)13(18)10-11/h11H,9-10H2,1-8H3
InChIKeyLZRYJSXUBFFWSR-UHFFFAOYSA-N
XLogP4.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6,7-ditert-butyl-1,4-dimethyl-4,5-dihydro-3H-azepin-2-one?
The IUPAC name of 6,7-ditert-butyl-1,4-dimethyl-4,5-dihydro-3H-azepin-2-one (CID 23592077) is 6,7-ditert-butyl-1,4-dimethyl-4,5-dihydro-3H-azepin-2-one.
What is the SMILES notation for 6,7-ditert-butyl-1,4-dimethyl-4,5-dihydro-3H-azepin-2-one?
The canonical SMILES for 6,7-ditert-butyl-1,4-dimethyl-4,5-dihydro-3H-azepin-2-one is CC1CC(=O)N(C)C(C(C)(C)C)=C(C(C)(C)C)C1.
What is the InChIKey of 6,7-ditert-butyl-1,4-dimethyl-4,5-dihydro-3H-azepin-2-one?
The InChIKey is LZRYJSXUBFFWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-11-9-12(15(2,3)4)14(16(5,6)7)17(8)13(18)10-11/h11H,9-10H2,1-8H3.
What are the key properties of 6,7-ditert-butyl-1,4-dimethyl-4,5-dihydro-3H-azepin-2-one?
6,7-ditert-butyl-1,4-dimethyl-4,5-dihydro-3H-azepin-2-one has a molecular weight of 251.41 g/mol, XLogP of 4.22, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-ditert-butyl-1,4-dimethyl-4,5-dihydro-3H-azepin-2-one is sourced from PubChem (CID 23592077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).