3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

C18H16FN5O — CID 53251377

IUPAC3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESN#Cc1ncc2[nH]c3ncc(F)cc3c2c1O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C18H16FN5O/c19-11-5-12-16-14(23-18(12)22-7-11)8-21-13(6-20)17(16)25-15-9-24-3-1-10(15)2-4-24/h5,7-8,10,15H,1-4,9H2,(H,22,23)/t15-/m1/s1
InChIKeyUZALCNVQELKAHH-OAHLLOKOSA-N
MW337.36 g/mol
LogP2.59
Rot. Bonds2

About 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (PubChem CID 53251377) has the molecular formula C18H16FN5O and a molecular weight of 337.36 g/mol. Its IUPAC name is 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
PubChem CID53251377
Molecular FormulaC18H16FN5O
Molecular Weight337.36 g/mol
Exact Mass337.13
IUPAC Name3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESN#Cc1ncc2[nH]c3ncc(F)cc3c2c1O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C18H16FN5O/c19-11-5-12-16-14(23-18(12)22-7-11)8-21-13(6-20)17(16)25-15-9-24-3-1-10(15)2-4-24/h5,7-8,10,15H,1-4,9H2,(H,22,23)/t15-/m1/s1
InChIKeyUZALCNVQELKAHH-OAHLLOKOSA-N
XLogP2.59
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The IUPAC name of 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (CID 53251377) is 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is N#Cc1ncc2[nH]c3ncc(F)cc3c2c1O[C@@H]1CN2CCC1CC2.
What is the InChIKey of 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The InChIKey is UZALCNVQELKAHH-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H16FN5O/c19-11-5-12-16-14(23-18(12)22-7-11)8-21-13(6-20)17(16)25-15-9-24-3-1-10(15)2-4-24/h5,7-8,10,15H,1-4,9H2,(H,22,23)/t15-/m1/s1.
What are the key properties of 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile has a molecular weight of 337.36 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-12-fluoro-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 53251377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).