2,3-dihydro-1,4-benzodioxin-3-yl-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methanone

C17H21NO4 — CID 122255234

IUPAC2,3-dihydro-1,4-benzodioxin-3-yl-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESCOC1CC2CCC(C1)N2C(=O)C1COc2ccccc2O1
InChIInChI=1S/C17H21NO4/c1-20-13-8-11-6-7-12(9-13)18(11)17(19)16-10-21-14-4-2-3-5-15(14)22-16/h2-5,11-13,16H,6-10H2,1H3
InChIKeyDGCKCQFGQCWUPO-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.99
Rot. Bonds2

About 2,3-dihydro-1,4-benzodioxin-3-yl-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methanone

2,3-dihydro-1,4-benzodioxin-3-yl-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 122255234) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-yl-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-yl-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
PubChem CID122255234
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-yl-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESCOC1CC2CCC(C1)N2C(=O)C1COc2ccccc2O1
InChIInChI=1S/C17H21NO4/c1-20-13-8-11-6-7-12(9-13)18(11)17(19)16-10-21-14-4-2-3-5-15(14)22-16/h2-5,11-13,16H,6-10H2,1H3
InChIKeyDGCKCQFGQCWUPO-UHFFFAOYSA-N
XLogP1.99
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,3-dihydro-1,4-benzodioxin-3-yl-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methanone with MolForge

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Related Compounds

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 93326736
2,3-dihydro-1,4-benzodioxin-3-yl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 43595621
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 97121021
(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 159952677
ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
CID 756603
2,3-dihydro-1,4-benzodioxin-3-yl-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114501581
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3147861
cyclohexyl-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]methanone
CID 51150235
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 129428008
methyl 2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]benzoate
CID 131740216

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methanone (CID 122255234) is 2,3-dihydro-1,4-benzodioxin-3-yl-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-yl-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-yl-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methanone is COC1CC2CCC(C1)N2C(=O)C1COc2ccccc2O1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-yl-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The InChIKey is DGCKCQFGQCWUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-20-13-8-11-6-7-12(9-13)18(11)17(19)16-10-21-14-4-2-3-5-15(14)22-16/h2-5,11-13,16H,6-10H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-yl-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methanone?
2,3-dihydro-1,4-benzodioxin-3-yl-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 303.36 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-3-yl-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 122255234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).