1-(azepane-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

C16H25NO3 — CID 2898384

IUPAC1-(azepane-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC12CCC(C(=O)N3CCCCCC3)(OC1=O)C2(C)C
InChIInChI=1S/C16H25NO3/c1-14(2)15(3)8-9-16(14,20-13(15)19)12(18)17-10-6-4-5-7-11-17/h4-11H2,1-3H3
InChIKeyZPMLJOGMSKRRBB-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.51
Rot. Bonds1

About 1-(azepane-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

1-(azepane-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one (PubChem CID 2898384) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-(azepane-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name1-(azepane-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
PubChem CID2898384
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name1-(azepane-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC12CCC(C(=O)N3CCCCCC3)(OC1=O)C2(C)C
InChIInChI=1S/C16H25NO3/c1-14(2)15(3)8-9-16(14,20-13(15)19)12(18)17-10-6-4-5-7-11-17/h4-11H2,1-3H3
InChIKeyZPMLJOGMSKRRBB-UHFFFAOYSA-N
XLogP2.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(azepane-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 1-(azepane-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one (CID 2898384) is 1-(azepane-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 1-(azepane-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 1-(azepane-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one is CC12CCC(C(=O)N3CCCCCC3)(OC1=O)C2(C)C.
What is the InChIKey of 1-(azepane-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The InChIKey is ZPMLJOGMSKRRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-14(2)15(3)8-9-16(14,20-13(15)19)12(18)17-10-6-4-5-7-11-17/h4-11H2,1-3H3.
What are the key properties of 1-(azepane-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
1-(azepane-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one has a molecular weight of 279.38 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepane-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 2898384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).