6-(1,3-benzodioxol-5-yl)-8-benzyl-8-azabicyclo[3.2.1]oct-3-en-2-one

C21H19NO3 — CID 3502656

IUPAC6-(1,3-benzodioxol-5-yl)-8-benzyl-8-azabicyclo[3.2.1]oct-3-en-2-one
SMILESO=C1C=CC2C(c3ccc4c(c3)OCO4)CC1N2Cc1ccccc1
InChIInChI=1S/C21H19NO3/c23-19-8-7-17-16(15-6-9-20-21(10-15)25-13-24-20)11-18(19)22(17)12-14-4-2-1-3-5-14/h1-10,16-18H,11-13H2
InChIKeyONQQYFYIKCBECT-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.28
Rot. Bonds3

About 6-(1,3-benzodioxol-5-yl)-8-benzyl-8-azabicyclo[3.2.1]oct-3-en-2-one

6-(1,3-benzodioxol-5-yl)-8-benzyl-8-azabicyclo[3.2.1]oct-3-en-2-one (PubChem CID 3502656) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-8-benzyl-8-azabicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-8-benzyl-8-azabicyclo[3.2.1]oct-3-en-2-one
PubChem CID3502656
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name6-(1,3-benzodioxol-5-yl)-8-benzyl-8-azabicyclo[3.2.1]oct-3-en-2-one
SMILESO=C1C=CC2C(c3ccc4c(c3)OCO4)CC1N2Cc1ccccc1
InChIInChI=1S/C21H19NO3/c23-19-8-7-17-16(15-6-9-20-21(10-15)25-13-24-20)11-18(19)22(17)12-14-4-2-1-3-5-14/h1-10,16-18H,11-13H2
InChIKeyONQQYFYIKCBECT-UHFFFAOYSA-N
XLogP3.28
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(1,3-benzodioxol-5-yl)-8-benzyl-8-azabicyclo[3.2.1]oct-3-en-2-one with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-1-benzylaziridine-2-carboxylate
CID 11187318
3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methoxyphenyl)piperidin-4-one
CID 18735551
(3S,7R,7aR)-7-(1,3-benzodioxol-5-yl)-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
CID 10403907
(3R,4S)-1-[[3-(2-aminoethyl)phenyl]methyl]-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 133128523
4-(1,3-benzodioxol-5-yl)-2-benzyl-3-propan-2-yl-4,5-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 73441373
4-[5-(1,3-benzodioxol-5-yl)-4-benzyl-5H-1,2,4-oxadiazol-3-yl]benzoic acid
CID 101241659
N-[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-phenylacetamide
CID 45144945
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethylsulfanyl)pyrrolidine-2,4-dione
CID 91899496
[2-(1,3-benzodioxol-5-yl)cyclopropyl]methanamine
CID 62709080
(1R,3aR,4S,6aS)-1,4-bis(1,3-benzodioxol-5-yl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 92542340
(2S,4R)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-oxazinan-6-one
CID 907479
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-benzyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 10551317

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-8-benzyl-8-azabicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-8-benzyl-8-azabicyclo[3.2.1]oct-3-en-2-one (CID 3502656) is 6-(1,3-benzodioxol-5-yl)-8-benzyl-8-azabicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-8-benzyl-8-azabicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-8-benzyl-8-azabicyclo[3.2.1]oct-3-en-2-one is O=C1C=CC2C(c3ccc4c(c3)OCO4)CC1N2Cc1ccccc1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-8-benzyl-8-azabicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is ONQQYFYIKCBECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c23-19-8-7-17-16(15-6-9-20-21(10-15)25-13-24-20)11-18(19)22(17)12-14-4-2-1-3-5-14/h1-10,16-18H,11-13H2.
What are the key properties of 6-(1,3-benzodioxol-5-yl)-8-benzyl-8-azabicyclo[3.2.1]oct-3-en-2-one?
6-(1,3-benzodioxol-5-yl)-8-benzyl-8-azabicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 333.39 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-8-benzyl-8-azabicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 3502656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).