2,3-dihydro-1,4-benzodioxin-6-yl-(3-phenyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)methanone

C22H21NO3 — CID 67175440

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-(3-phenyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCO2)N1C2C=C(c3ccccc3)CC1CC2
InChIInChI=1S/C22H21NO3/c24-22(16-6-9-20-21(14-16)26-11-10-25-20)23-18-7-8-19(23)13-17(12-18)15-4-2-1-3-5-15/h1-6,9,12,14,18-19H,7-8,10-11,13H2
InChIKeyRGUGPWDNUXMMFM-UHFFFAOYSA-N
MW347.41 g/mol
LogP3.92
Rot. Bonds2

About 2,3-dihydro-1,4-benzodioxin-6-yl-(3-phenyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)methanone

2,3-dihydro-1,4-benzodioxin-6-yl-(3-phenyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)methanone (PubChem CID 67175440) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-(3-phenyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-(3-phenyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)methanone
PubChem CID67175440
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-(3-phenyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCO2)N1C2C=C(c3ccccc3)CC1CC2
InChIInChI=1S/C22H21NO3/c24-22(16-6-9-20-21(14-16)26-11-10-25-20)23-18-7-8-19(23)13-17(12-18)15-4-2-1-3-5-15/h1-6,9,12,14,18-19H,7-8,10-11,13H2
InChIKeyRGUGPWDNUXMMFM-UHFFFAOYSA-N
XLogP3.92
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-(3-phenyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-(3-phenyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)methanone (CID 67175440) is 2,3-dihydro-1,4-benzodioxin-6-yl-(3-phenyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-(3-phenyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-(3-phenyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)methanone is O=C(c1ccc2c(c1)OCCO2)N1C2C=C(c3ccccc3)CC1CC2.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-(3-phenyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)methanone?
The InChIKey is RGUGPWDNUXMMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c24-22(16-6-9-20-21(14-16)26-11-10-25-20)23-18-7-8-19(23)13-17(12-18)15-4-2-1-3-5-15/h1-6,9,12,14,18-19H,7-8,10-11,13H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-(3-phenyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-(3-phenyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)methanone has a molecular weight of 347.41 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-(3-phenyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)methanone is sourced from PubChem (CID 67175440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).