(1S,5R)-N-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine

C23H23FN6O — CID 58541735

IUPAC(1S,5R)-N-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCN1[C@@H]2CC[C@H]1CC(Nc1nccc(-c3c(-c4ccc(F)cc4)nc4occn34)n1)C2
InChIInChI=1S/C23H23FN6O/c1-29-17-6-7-18(29)13-16(12-17)26-22-25-9-8-19(27-22)21-20(14-2-4-15(24)5-3-14)28-23-30(21)10-11-31-23/h2-5,8-11,16-18H,6-7,12-13H2,1H3,(H,25,26,27)/t16?,17-,18+
InChIKeyGFZFOUYCCMDQCN-AYHJJNSGSA-N
MW418.48 g/mol
LogP4.23
Rot. Bonds4

About (1S,5R)-N-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine

(1S,5R)-N-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 58541735) has the molecular formula C23H23FN6O and a molecular weight of 418.48 g/mol. Its IUPAC name is (1S,5R)-N-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name(1S,5R)-N-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID58541735
Molecular FormulaC23H23FN6O
Molecular Weight418.48 g/mol
Exact Mass418.19
IUPAC Name(1S,5R)-N-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCN1[C@@H]2CC[C@H]1CC(Nc1nccc(-c3c(-c4ccc(F)cc4)nc4occn34)n1)C2
InChIInChI=1S/C23H23FN6O/c1-29-17-6-7-18(29)13-16(12-17)26-22-25-9-8-19(27-22)21-20(14-2-4-15(24)5-3-14)28-23-30(21)10-11-31-23/h2-5,8-11,16-18H,6-7,12-13H2,1H3,(H,25,26,27)/t16?,17-,18+
InChIKeyGFZFOUYCCMDQCN-AYHJJNSGSA-N
XLogP4.23
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,5R)-N-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of (1S,5R)-N-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine (CID 58541735) is (1S,5R)-N-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for (1S,5R)-N-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for (1S,5R)-N-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine is CN1[C@@H]2CC[C@H]1CC(Nc1nccc(-c3c(-c4ccc(F)cc4)nc4occn34)n1)C2.
What is the InChIKey of (1S,5R)-N-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is GFZFOUYCCMDQCN-AYHJJNSGSA-N. The full InChI is InChI=1S/C23H23FN6O/c1-29-17-6-7-18(29)13-16(12-17)26-22-25-9-8-19(27-22)21-20(14-2-4-15(24)5-3-14)28-23-30(21)10-11-31-23/h2-5,8-11,16-18H,6-7,12-13H2,1H3,(H,25,26,27)/t16?,17-,18+.
What are the key properties of (1S,5R)-N-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
(1S,5R)-N-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 418.48 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 58541735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).