(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,6-difluoro-3-pyridinyl)methanone

C20H20F2N2O — CID 171943598

IUPAC(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,6-difluoro-3-pyridinyl)methanone
SMILESO=C(c1ccc(F)nc1F)C1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C20H20F2N2O/c21-18-9-8-17(20(22)23-18)19(25)14-10-15-6-7-16(11-14)24(15)12-13-4-2-1-3-5-13/h1-5,8-9,14-16H,6-7,10-12H2
InChIKeyVBCUNDXOUPIQHO-UHFFFAOYSA-N
MW342.39 g/mol
LogP3.99
Rot. Bonds4

About (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,6-difluoro-3-pyridinyl)methanone

(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,6-difluoro-3-pyridinyl)methanone (PubChem CID 171943598) has the molecular formula C20H20F2N2O and a molecular weight of 342.39 g/mol. Its IUPAC name is (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,6-difluoro-3-pyridinyl)methanone.

Molecular Properties

Compound Name(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,6-difluoro-3-pyridinyl)methanone
PubChem CID171943598
Molecular FormulaC20H20F2N2O
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,6-difluoro-3-pyridinyl)methanone
SMILESO=C(c1ccc(F)nc1F)C1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C20H20F2N2O/c21-18-9-8-17(20(22)23-18)19(25)14-10-15-6-7-16(11-14)24(15)12-13-4-2-1-3-5-13/h1-5,8-9,14-16H,6-7,10-12H2
InChIKeyVBCUNDXOUPIQHO-UHFFFAOYSA-N
XLogP3.99
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(3,4-difluoro-2-methylphenyl)methanone
CID 171947479
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(4-fluoro-2-methylphenyl)methanone
CID 171945071
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2-propan-2-ylphenyl)methanone
CID 171947798
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3-difluoro-4-methoxyphenyl)methanone
CID 171940451
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3,5,6-tetrafluorophenyl)methanone
CID 171941142
2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-6-fluorobenzonitrile
CID 171946638
2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 171943623
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(6-fluoro-2-pyridinyl)methanone
CID 171950548
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(4-methylpyrimidin-2-yl)methanone
CID 171950606
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-pyrimidin-2-ylmethanone
CID 171937587
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2,4-dimethylphenyl)methanone
CID 171944441
methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412

Frequently Asked Questions

What is the IUPAC name of (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,6-difluoro-3-pyridinyl)methanone?
The IUPAC name of (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,6-difluoro-3-pyridinyl)methanone (CID 171943598) is (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,6-difluoro-3-pyridinyl)methanone.
What is the SMILES notation for (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,6-difluoro-3-pyridinyl)methanone?
The canonical SMILES for (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,6-difluoro-3-pyridinyl)methanone is O=C(c1ccc(F)nc1F)C1CC2CCC(C1)N2Cc1ccccc1.
What is the InChIKey of (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,6-difluoro-3-pyridinyl)methanone?
The InChIKey is VBCUNDXOUPIQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O/c21-18-9-8-17(20(22)23-18)19(25)14-10-15-6-7-16(11-14)24(15)12-13-4-2-1-3-5-13/h1-5,8-9,14-16H,6-7,10-12H2.
What are the key properties of (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,6-difluoro-3-pyridinyl)methanone?
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,6-difluoro-3-pyridinyl)methanone has a molecular weight of 342.39 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,6-difluoro-3-pyridinyl)methanone is sourced from PubChem (CID 171943598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).