5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)furan-2-carbaldehyde

C20H21NO2 — CID 171972870

IUPAC5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)furan-2-carbaldehyde
SMILESO=Cc1ccc(C2=CC3CCCC(C2)N3Cc2ccccc2)o1
InChIInChI=1S/C20H21NO2/c22-14-19-9-10-20(23-19)16-11-17-7-4-8-18(12-16)21(17)13-15-5-2-1-3-6-15/h1-3,5-6,9-11,14,17-18H,4,7-8,12-13H2
InChIKeyOTCUSGCWDMXDGA-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.30
Rot. Bonds4

About 5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)furan-2-carbaldehyde

5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)furan-2-carbaldehyde (PubChem CID 171972870) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)furan-2-carbaldehyde.

Molecular Properties

Compound Name5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)furan-2-carbaldehyde
PubChem CID171972870
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)furan-2-carbaldehyde
SMILESO=Cc1ccc(C2=CC3CCCC(C2)N3Cc2ccccc2)o1
InChIInChI=1S/C20H21NO2/c22-14-19-9-10-20(23-19)16-11-17-7-4-8-18(12-16)21(17)13-15-5-2-1-3-6-15/h1-3,5-6,9-11,14,17-18H,4,7-8,12-13H2
InChIKeyOTCUSGCWDMXDGA-UHFFFAOYSA-N
XLogP4.30
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

9-benzyl-3-(2-phenylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171968666
1-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenyl]ethanone
CID 171971045
4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)benzamide
CID 171971254
lithium 9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-olate
CID 102525351
[3-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenyl]methanol
CID 171971550
9-benzyl-3-(2-fluoro-6-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971644
9-benzyl-3-(4-bromothiophen-3-yl)-9-azabicyclo[3.3.1]non-2-ene
CID 171973242
5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-2-chlorobenzoic acid
CID 171969656
9-benzyl-3-(oxetan-3-yl)-9-azabicyclo[3.3.1]non-2-ene
CID 171974612
9-benzyl-3-(2-ethoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971041
9-benzyl-3-(2,6-difluoro-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971818
9-benzyl-3-(2-chloro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971661

Frequently Asked Questions

What is the IUPAC name of 5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)furan-2-carbaldehyde?
The IUPAC name of 5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)furan-2-carbaldehyde (CID 171972870) is 5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)furan-2-carbaldehyde.
What is the SMILES notation for 5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)furan-2-carbaldehyde?
The canonical SMILES for 5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)furan-2-carbaldehyde is O=Cc1ccc(C2=CC3CCCC(C2)N3Cc2ccccc2)o1.
What is the InChIKey of 5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)furan-2-carbaldehyde?
The InChIKey is OTCUSGCWDMXDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c22-14-19-9-10-20(23-19)16-11-17-7-4-8-18(12-16)21(17)13-15-5-2-1-3-6-15/h1-3,5-6,9-11,14,17-18H,4,7-8,12-13H2.
What are the key properties of 5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)furan-2-carbaldehyde?
5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)furan-2-carbaldehyde has a molecular weight of 307.39 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)furan-2-carbaldehyde is sourced from PubChem (CID 171972870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).