[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (8S)-8-(4-fluorophenyl)-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate

C22H24FN3O2 — CID 155397543

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (8S)-8-(4-fluorophenyl)-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
SMILESO=C(O[C@@H]1CN2CCC1CC2)N1CCc2cccnc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H24FN3O2/c23-18-5-3-17(4-6-18)21-20-16(2-1-10-24-20)9-13-26(21)22(27)28-19-14-25-11-7-15(19)8-12-25/h1-6,10,15,19,21H,7-9,11-14H2/t19-,21+/m1/s1
InChIKeyXWPRAXTUDPDCNS-CTNGQTDRSA-N
MW381.45 g/mol
LogP3.40
Rot. Bonds2

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] (8S)-8-(4-fluorophenyl)-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (8S)-8-(4-fluorophenyl)-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate (PubChem CID 155397543) has the molecular formula C22H24FN3O2 and a molecular weight of 381.45 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] (8S)-8-(4-fluorophenyl)-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (8S)-8-(4-fluorophenyl)-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
PubChem CID155397543
Molecular FormulaC22H24FN3O2
Molecular Weight381.45 g/mol
Exact Mass381.19
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (8S)-8-(4-fluorophenyl)-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
SMILESO=C(O[C@@H]1CN2CCC1CC2)N1CCc2cccnc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H24FN3O2/c23-18-5-3-17(4-6-18)21-20-16(2-1-10-24-20)9-13-26(21)22(27)28-19-14-25-11-7-15(19)8-12-25/h1-6,10,15,19,21H,7-9,11-14H2/t19-,21+/m1/s1
InChIKeyXWPRAXTUDPDCNS-CTNGQTDRSA-N
XLogP3.40
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] (8S)-8-(4-fluorophenyl)-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] (8S)-8-(4-fluorophenyl)-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate (CID 155397543) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] (8S)-8-(4-fluorophenyl)-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] (8S)-8-(4-fluorophenyl)-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] (8S)-8-(4-fluorophenyl)-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate is O=C(O[C@@H]1CN2CCC1CC2)N1CCc2cccnc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] (8S)-8-(4-fluorophenyl)-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate?
The InChIKey is XWPRAXTUDPDCNS-CTNGQTDRSA-N. The full InChI is InChI=1S/C22H24FN3O2/c23-18-5-3-17(4-6-18)21-20-16(2-1-10-24-20)9-13-26(21)22(27)28-19-14-25-11-7-15(19)8-12-25/h1-6,10,15,19,21H,7-9,11-14H2/t19-,21+/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] (8S)-8-(4-fluorophenyl)-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (8S)-8-(4-fluorophenyl)-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate has a molecular weight of 381.45 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] (8S)-8-(4-fluorophenyl)-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate is sourced from PubChem (CID 155397543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).