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

C18H31NO — CID 20871980

IUPAC1-butyl-5,6-ditert-butyl-2H-azepin-7-one
SMILESCCCCN1CC=CC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C18H31NO/c1-8-9-12-19-13-10-11-14(17(2,3)4)15(16(19)20)18(5,6)7/h10-11H,8-9,12-13H2,1-7H3
InChIKeyYJQXBWNXBCQRAV-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.57
Rot. Bonds3

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

1-butyl-5,6-ditert-butyl-2H-azepin-7-one (PubChem CID 20871980) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 1-butyl-5,6-ditert-butyl-2H-azepin-7-one.

Molecular Properties

Compound Name1-butyl-5,6-ditert-butyl-2H-azepin-7-one
PubChem CID20871980
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name1-butyl-5,6-ditert-butyl-2H-azepin-7-one
SMILESCCCCN1CC=CC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C18H31NO/c1-8-9-12-19-13-10-11-14(17(2,3)4)15(16(19)20)18(5,6)7/h10-11H,8-9,12-13H2,1-7H3
InChIKeyYJQXBWNXBCQRAV-UHFFFAOYSA-N
XLogP4.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5,6-ditert-butyl-2H-azepin-7-one?
The IUPAC name of 1-butyl-5,6-ditert-butyl-2H-azepin-7-one (CID 20871980) is 1-butyl-5,6-ditert-butyl-2H-azepin-7-one.
What is the SMILES notation for 1-butyl-5,6-ditert-butyl-2H-azepin-7-one?
The canonical SMILES for 1-butyl-5,6-ditert-butyl-2H-azepin-7-one is CCCCN1CC=CC(C(C)(C)C)=C(C(C)(C)C)C1=O.
What is the InChIKey of 1-butyl-5,6-ditert-butyl-2H-azepin-7-one?
The InChIKey is YJQXBWNXBCQRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-8-9-12-19-13-10-11-14(17(2,3)4)15(16(19)20)18(5,6)7/h10-11H,8-9,12-13H2,1-7H3.
What are the key properties of 1-butyl-5,6-ditert-butyl-2H-azepin-7-one?
1-butyl-5,6-ditert-butyl-2H-azepin-7-one has a molecular weight of 277.45 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5,6-ditert-butyl-2H-azepin-7-one is sourced from PubChem (CID 20871980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).