5,6-ditert-butyl-1-propyl-2H-azepin-7-one

C17H29NO — CID 23552365

IUPAC5,6-ditert-butyl-1-propyl-2H-azepin-7-one
SMILESCCCN1CC=CC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C17H29NO/c1-8-11-18-12-9-10-13(16(2,3)4)14(15(18)19)17(5,6)7/h9-10H,8,11-12H2,1-7H3
InChIKeyKGOHRFIVFHBRGM-UHFFFAOYSA-N
MW263.42 g/mol
LogP4.18
Rot. Bonds2

About 5,6-ditert-butyl-1-propyl-2H-azepin-7-one

5,6-ditert-butyl-1-propyl-2H-azepin-7-one (PubChem CID 23552365) has the molecular formula C17H29NO and a molecular weight of 263.42 g/mol. Its IUPAC name is 5,6-ditert-butyl-1-propyl-2H-azepin-7-one.

Molecular Properties

Compound Name5,6-ditert-butyl-1-propyl-2H-azepin-7-one
PubChem CID23552365
Molecular FormulaC17H29NO
Molecular Weight263.42 g/mol
Exact Mass263.22
IUPAC Name5,6-ditert-butyl-1-propyl-2H-azepin-7-one
SMILESCCCN1CC=CC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C17H29NO/c1-8-11-18-12-9-10-13(16(2,3)4)14(15(18)19)17(5,6)7/h9-10H,8,11-12H2,1-7H3
InChIKeyKGOHRFIVFHBRGM-UHFFFAOYSA-N
XLogP4.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.42
LogP ≤ 54.18
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-propyl-2H-azepin-7-one?
The IUPAC name of 5,6-ditert-butyl-1-propyl-2H-azepin-7-one (CID 23552365) is 5,6-ditert-butyl-1-propyl-2H-azepin-7-one.
What is the SMILES notation for 5,6-ditert-butyl-1-propyl-2H-azepin-7-one?
The canonical SMILES for 5,6-ditert-butyl-1-propyl-2H-azepin-7-one is CCCN1CC=CC(C(C)(C)C)=C(C(C)(C)C)C1=O.
What is the InChIKey of 5,6-ditert-butyl-1-propyl-2H-azepin-7-one?
The InChIKey is KGOHRFIVFHBRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO/c1-8-11-18-12-9-10-13(16(2,3)4)14(15(18)19)17(5,6)7/h9-10H,8,11-12H2,1-7H3.
What are the key properties of 5,6-ditert-butyl-1-propyl-2H-azepin-7-one?
5,6-ditert-butyl-1-propyl-2H-azepin-7-one has a molecular weight of 263.42 g/mol, XLogP of 4.18, 2 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-propyl-2H-azepin-7-one is sourced from PubChem (CID 23552365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).