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

C19H21NO4 — CID 90860238

IUPAC8-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbonyl]-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CCC(C1)N2C(=O)C1=COC=C(CC2=CC=CCC2)O1
InChIInChI=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
InChIKeyMUSFJRXQIMEMPY-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.11
Rot. Bonds3

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 Name8-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbonyl]-8-azabicyclo[3.2.1]octan-3-one
PubChem CID90860238
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name8-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbonyl]-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CCC(C1)N2C(=O)C1=COC=C(CC2=CC=CCC2)O1
InChIInChI=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
InChIKeyMUSFJRXQIMEMPY-UHFFFAOYSA-N
XLogP3.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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).