8-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbonyl]-8-azabicyclo[3.2.1]octan-3-one

C19H21NO4 — CID 90860238

About 8-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbonyl]-8-azabicyclo[3.2.1]octan-3-one

8-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbonyl]-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 90860238) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 8-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbonyl]-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

• Compound Name: 8-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbonyl]-8-azabicyclo[3.2.1]octan-3-one
• PubChem CID: 90860238
• Molecular Formula: C19H21NO4
• Molecular Weight: 327.38 g/mol
• Exact Mass: 327.15
• IUPAC Name: 8-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbonyl]-8-azabicyclo[3.2.1]octan-3-one
• SMILES: O=C1CC2CCC(C1)N2C(=O)C1=COC=C(CC2=CC=CCC2)O1
• InChI: InChI=1S/C19H21NO4/c21-16-9-14-6-7-15(10-16)20(14)19(22)18-12-23-11-17(24-18)8-13-4-2-1-3-5-13/h1-2,4,11-12,14-15H,3,5-10H2
• InChIKey: MUSFJRXQIMEMPY-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.38
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbonyl]-8-azabicyclo[3.2.1]octan-3-one?

The IUPAC name of 8-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbonyl]-8-azabicyclo[3.2.1]octan-3-one (CID 90860238) is 8-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbonyl]-8-azabicyclo[3.2.1]octan-3-one.

What is the SMILES notation for 8-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbonyl]-8-azabicyclo[3.2.1]octan-3-one?

The canonical SMILES for 8-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbonyl]-8-azabicyclo[3.2.1]octan-3-one is O=C1CC2CCC(C1)N2C(=O)C1=COC=C(CC2=CC=CCC2)O1.

What is the InChIKey of 8-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbonyl]-8-azabicyclo[3.2.1]octan-3-one?

The InChIKey is MUSFJRXQIMEMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c21-16-9-14-6-7-15(10-16)20(14)19(22)18-12-23-11-17(24-18)8-13-4-2-1-3-5-13/h1-2,4,11-12,14-15H,3,5-10H2.

What are the key properties of 8-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbonyl]-8-azabicyclo[3.2.1]octan-3-one?

8-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbonyl]-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 327.38 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbonyl]-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 90860238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).