5-[6-[(E)-[(1S,2S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one

C20H20FN7O — CID 175841307

IUPAC5-[6-[(E)-[(1S,2S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one
SMILESO=c1cc(-n2ccnc2)[nH]cc1-c1ncc(/C=C2\C[C@H]3CCC[C@H](N3)[C@H]2F)nn1
InChIInChI=1S/C20H20FN7O/c21-19-12(6-13-2-1-3-16(19)25-13)7-14-9-24-20(27-26-14)15-10-23-18(8-17(15)29)28-5-4-22-11-28/h4-5,7-11,13,16,19,25H,1-3,6H2,(H,23,29)/b12-7+/t13-,16+,19+/m1/s1
InChIKeyOZTDMNNNSVCWBA-HIOQRAMHSA-N
MW393.43 g/mol
LogP2.05
Rot. Bonds3

About 5-[6-[(E)-[(1S,2S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one

5-[6-[(E)-[(1S,2S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one (PubChem CID 175841307) has the molecular formula C20H20FN7O and a molecular weight of 393.43 g/mol. Its IUPAC name is 5-[6-[(E)-[(1S,2S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one.

Molecular Properties

Compound Name5-[6-[(E)-[(1S,2S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one
PubChem CID175841307
Molecular FormulaC20H20FN7O
Molecular Weight393.43 g/mol
Exact Mass393.17
IUPAC Name5-[6-[(E)-[(1S,2S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one
SMILESO=c1cc(-n2ccnc2)[nH]cc1-c1ncc(/C=C2\C[C@H]3CCC[C@H](N3)[C@H]2F)nn1
InChIInChI=1S/C20H20FN7O/c21-19-12(6-13-2-1-3-16(19)25-13)7-14-9-24-20(27-26-14)15-10-23-18(8-17(15)29)28-5-4-22-11-28/h4-5,7-11,13,16,19,25H,1-3,6H2,(H,23,29)/b12-7+/t13-,16+,19+/m1/s1
InChIKeyOZTDMNNNSVCWBA-HIOQRAMHSA-N
XLogP2.05
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[6-[(E)-[(1S,2S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[(E)-[(1S,2S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one?
The IUPAC name of 5-[6-[(E)-[(1S,2S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one (CID 175841307) is 5-[6-[(E)-[(1S,2S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one.
What is the SMILES notation for 5-[6-[(E)-[(1S,2S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one?
The canonical SMILES for 5-[6-[(E)-[(1S,2S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one is O=c1cc(-n2ccnc2)[nH]cc1-c1ncc(/C=C2\C[C@H]3CCC[C@H](N3)[C@H]2F)nn1.
What is the InChIKey of 5-[6-[(E)-[(1S,2S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one?
The InChIKey is OZTDMNNNSVCWBA-HIOQRAMHSA-N. The full InChI is InChI=1S/C20H20FN7O/c21-19-12(6-13-2-1-3-16(19)25-13)7-14-9-24-20(27-26-14)15-10-23-18(8-17(15)29)28-5-4-22-11-28/h4-5,7-11,13,16,19,25H,1-3,6H2,(H,23,29)/b12-7+/t13-,16+,19+/m1/s1.
What are the key properties of 5-[6-[(E)-[(1S,2S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one?
5-[6-[(E)-[(1S,2S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one has a molecular weight of 393.43 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(E)-[(1S,2S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-3-yl]-2-imidazol-1-yl-1H-pyridin-4-one is sourced from PubChem (CID 175841307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).