2-[(1S,5R)-6-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

C20H28FN3O — CID 72902185

IUPAC2-[(1S,5R)-6-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C[C@@H]2CC[C@H](C1)N(C/C=C/c1ccc(F)cc1)C2
InChIInChI=1S/C20H28FN3O/c1-22(2)20(25)15-23-12-17-7-10-19(14-23)24(13-17)11-3-4-16-5-8-18(21)9-6-16/h3-6,8-9,17,19H,7,10-15H2,1-2H3/b4-3+/t17-,19+/m0/s1
InChIKeyWSIOUOMUSNOZIW-HECAZONMSA-N
MW345.46 g/mol
LogP2.32
Rot. Bonds5

About 2-[(1S,5R)-6-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

2-[(1S,5R)-6-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide (PubChem CID 72902185) has the molecular formula C20H28FN3O and a molecular weight of 345.46 g/mol. Its IUPAC name is 2-[(1S,5R)-6-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(1S,5R)-6-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
PubChem CID72902185
Molecular FormulaC20H28FN3O
Molecular Weight345.46 g/mol
Exact Mass345.22
IUPAC Name2-[(1S,5R)-6-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C[C@@H]2CC[C@H](C1)N(C/C=C/c1ccc(F)cc1)C2
InChIInChI=1S/C20H28FN3O/c1-22(2)20(25)15-23-12-17-7-10-19(14-23)24(13-17)11-3-4-16-5-8-18(21)9-6-16/h3-6,8-9,17,19H,7,10-15H2,1-2H3/b4-3+/t17-,19+/m0/s1
InChIKeyWSIOUOMUSNOZIW-HECAZONMSA-N
XLogP2.32
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-6-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(1S,5R)-6-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide (CID 72902185) is 2-[(1S,5R)-6-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(1S,5R)-6-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(1S,5R)-6-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1C[C@@H]2CC[C@H](C1)N(C/C=C/c1ccc(F)cc1)C2.
What is the InChIKey of 2-[(1S,5R)-6-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide?
The InChIKey is WSIOUOMUSNOZIW-HECAZONMSA-N. The full InChI is InChI=1S/C20H28FN3O/c1-22(2)20(25)15-23-12-17-7-10-19(14-23)24(13-17)11-3-4-16-5-8-18(21)9-6-16/h3-6,8-9,17,19H,7,10-15H2,1-2H3/b4-3+/t17-,19+/m0/s1.
What are the key properties of 2-[(1S,5R)-6-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide?
2-[(1S,5R)-6-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide has a molecular weight of 345.46 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-6-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 72902185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).