5-tert-butyl-1,6-di(propan-2-yl)-2H-azepin-7-one

C16H27NO — CID 164786411

IUPAC5-tert-butyl-1,6-di(propan-2-yl)-2H-azepin-7-one
SMILESCC(C)C1=C(C(C)(C)C)C=CCN(C(C)C)C1=O
InChIInChI=1S/C16H27NO/c1-11(2)14-13(16(5,6)7)9-8-10-17(12(3)4)15(14)18/h8-9,11-12H,10H2,1-7H3
InChIKeyVCJROTSMUJYRGI-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.79
Rot. Bonds2

About 5-tert-butyl-1,6-di(propan-2-yl)-2H-azepin-7-one

5-tert-butyl-1,6-di(propan-2-yl)-2H-azepin-7-one (PubChem CID 164786411) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 5-tert-butyl-1,6-di(propan-2-yl)-2H-azepin-7-one.

Molecular Properties

Compound Name5-tert-butyl-1,6-di(propan-2-yl)-2H-azepin-7-one
PubChem CID164786411
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name5-tert-butyl-1,6-di(propan-2-yl)-2H-azepin-7-one
SMILESCC(C)C1=C(C(C)(C)C)C=CCN(C(C)C)C1=O
InChIInChI=1S/C16H27NO/c1-11(2)14-13(16(5,6)7)9-8-10-17(12(3)4)15(14)18/h8-9,11-12H,10H2,1-7H3
InChIKeyVCJROTSMUJYRGI-UHFFFAOYSA-N
XLogP3.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3,3-difluoro-1-[(6S)-6-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbutan-1-one
CID 137469880
(2E,4E)-N-(2-fluoroethyl)-N,5,6-trimethyl-2-prop-2-enylhepta-2,4-dienamide
CID 142308954
1-(3-Ethenyl-4-methyl-3,4-dihydro-2-benzazepin-2-yl)-2,2-dimethylpropan-1-one
CID 134855504
N-(2-fluoroethyl)-N-methyl-4-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide
CID 142309067
Deca-2,6,8-triene-2-carboxamide, N,N-diethyl-5,5,9-trimethyl-
CID 5371288
1-butyl-5,6-ditert-butyl-2H-azepin-7-one
CID 20871980
1-Butyl-3,4-ditert-butylpyridin-2-one
CID 20871981
6-tert-butyl-1-propan-2-yl-3,6-dihydro-2H-azepin-7-one
CID 21366256
1-methyl-4,9a-dihydro-3H-1-benzazepin-2-one
CID 23198699
1-Ethyl-3,3,6-trimethyl-2,4-dihydroazepin-7-one
CID 23393487
5,6-ditert-butyl-1-propyl-2H-azepin-7-one
CID 23552365
3,4-Ditert-butyl-1-propylpyridin-2-one
CID 23552366

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,6-di(propan-2-yl)-2H-azepin-7-one?
The IUPAC name of 5-tert-butyl-1,6-di(propan-2-yl)-2H-azepin-7-one (CID 164786411) is 5-tert-butyl-1,6-di(propan-2-yl)-2H-azepin-7-one.
What is the SMILES notation for 5-tert-butyl-1,6-di(propan-2-yl)-2H-azepin-7-one?
The canonical SMILES for 5-tert-butyl-1,6-di(propan-2-yl)-2H-azepin-7-one is CC(C)C1=C(C(C)(C)C)C=CCN(C(C)C)C1=O.
What is the InChIKey of 5-tert-butyl-1,6-di(propan-2-yl)-2H-azepin-7-one?
The InChIKey is VCJROTSMUJYRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-11(2)14-13(16(5,6)7)9-8-10-17(12(3)4)15(14)18/h8-9,11-12H,10H2,1-7H3.
What are the key properties of 5-tert-butyl-1,6-di(propan-2-yl)-2H-azepin-7-one?
5-tert-butyl-1,6-di(propan-2-yl)-2H-azepin-7-one has a molecular weight of 249.40 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,6-di(propan-2-yl)-2H-azepin-7-one is sourced from PubChem (CID 164786411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).