(3R)-N-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine

C22H21FN6O — CID 16726810

IUPAC(3R)-N-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESFc1ccc(-c2nc3occn3c2-c2ccnc(N[C@H]3CN4CCC3CC4)n2)cc1
InChIInChI=1S/C22H21FN6O/c23-16-3-1-15(2-4-16)19-20(29-11-12-30-22(29)27-19)17-5-8-24-21(25-17)26-18-13-28-9-6-14(18)7-10-28/h1-5,8,11-12,14,18H,6-7,9-10,13H2,(H,24,25,26)/t18-/m0/s1
InChIKeyRNQGEXGBPOOJQI-SFHVURJKSA-N
MW404.45 g/mol
LogP3.70
Rot. Bonds4

About (3R)-N-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine

(3R)-N-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 16726810) has the molecular formula C22H21FN6O and a molecular weight of 404.45 g/mol. Its IUPAC name is (3R)-N-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(3R)-N-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID16726810
Molecular FormulaC22H21FN6O
Molecular Weight404.45 g/mol
Exact Mass404.18
IUPAC Name(3R)-N-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESFc1ccc(-c2nc3occn3c2-c2ccnc(N[C@H]3CN4CCC3CC4)n2)cc1
InChIInChI=1S/C22H21FN6O/c23-16-3-1-15(2-4-16)19-20(29-11-12-30-22(29)27-19)17-5-8-24-21(25-17)26-18-13-28-9-6-14(18)7-10-28/h1-5,8,11-12,14,18H,6-7,9-10,13H2,(H,24,25,26)/t18-/m0/s1
InChIKeyRNQGEXGBPOOJQI-SFHVURJKSA-N
XLogP3.70
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-N-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (3R)-N-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine (CID 16726810) is (3R)-N-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (3R)-N-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (3R)-N-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine is Fc1ccc(-c2nc3occn3c2-c2ccnc(N[C@H]3CN4CCC3CC4)n2)cc1.
What is the InChIKey of (3R)-N-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is RNQGEXGBPOOJQI-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21FN6O/c23-16-3-1-15(2-4-16)19-20(29-11-12-30-22(29)27-19)17-5-8-24-21(25-17)26-18-13-28-9-6-14(18)7-10-28/h1-5,8,11-12,14,18H,6-7,9-10,13H2,(H,24,25,26)/t18-/m0/s1.
What are the key properties of (3R)-N-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine?
(3R)-N-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 404.45 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 16726810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).