9-benzyl-3-(2,6-difluoro-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene

C20H20F2N2 — CID 171971818

IUPAC9-benzyl-3-(2,6-difluoro-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene
SMILESFc1ccc(C2=CC3CCCC(C2)N3Cc2ccccc2)c(F)n1
InChIInChI=1S/C20H20F2N2/c21-19-10-9-18(20(22)23-19)15-11-16-7-4-8-17(12-15)24(16)13-14-5-2-1-3-6-14/h1-3,5-6,9-11,16-17H,4,7-8,12-13H2
InChIKeyYTGDXVBUUVAZKC-UHFFFAOYSA-N
MW326.39 g/mol
LogP4.57
Rot. Bonds3

About 9-benzyl-3-(2,6-difluoro-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene

9-benzyl-3-(2,6-difluoro-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene (PubChem CID 171971818) has the molecular formula C20H20F2N2 and a molecular weight of 326.39 g/mol. Its IUPAC name is 9-benzyl-3-(2,6-difluoro-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene.

Molecular Properties

Compound Name9-benzyl-3-(2,6-difluoro-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene
PubChem CID171971818
Molecular FormulaC20H20F2N2
Molecular Weight326.39 g/mol
Exact Mass326.16
IUPAC Name9-benzyl-3-(2,6-difluoro-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene
SMILESFc1ccc(C2=CC3CCCC(C2)N3Cc2ccccc2)c(F)n1
InChIInChI=1S/C20H20F2N2/c21-19-10-9-18(20(22)23-19)15-11-16-7-4-8-17(12-15)24(16)13-14-5-2-1-3-6-14/h1-3,5-6,9-11,16-17H,4,7-8,12-13H2
InChIKeyYTGDXVBUUVAZKC-UHFFFAOYSA-N
XLogP4.57
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

9-benzyl-3-(3,4-difluoro-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971182
9-benzyl-3-(2-phenylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171968666
6-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-7-fluoroquinoline
CID 171968784
9-benzyl-3-(4-chloro-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971662
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
9-benzyl-3-(2-ethoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971041
9-benzyl-3-(2-chloro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971661
9-benzyl-3-(3-fluoro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971649
9-benzyl-3-(4-methoxy-2-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171971039
9-benzyl-7-(6-fluoro-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171972964
9-benzyl-3-(3-methyl-2-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene
CID 171973036

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-3-(2,6-difluoro-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene?
The IUPAC name of 9-benzyl-3-(2,6-difluoro-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene (CID 171971818) is 9-benzyl-3-(2,6-difluoro-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene.
What is the SMILES notation for 9-benzyl-3-(2,6-difluoro-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene?
The canonical SMILES for 9-benzyl-3-(2,6-difluoro-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene is Fc1ccc(C2=CC3CCCC(C2)N3Cc2ccccc2)c(F)n1.
What is the InChIKey of 9-benzyl-3-(2,6-difluoro-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene?
The InChIKey is YTGDXVBUUVAZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2/c21-19-10-9-18(20(22)23-19)15-11-16-7-4-8-17(12-15)24(16)13-14-5-2-1-3-6-14/h1-3,5-6,9-11,16-17H,4,7-8,12-13H2.
What are the key properties of 9-benzyl-3-(2,6-difluoro-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene?
9-benzyl-3-(2,6-difluoro-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene has a molecular weight of 326.39 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-3-(2,6-difluoro-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene is sourced from PubChem (CID 171971818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).