[(2R,4S,5R)-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate

C23H29FN4O2 — CID 40776881

IUPAC[(2R,4S,5R)-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate
SMILESCCCNC(=O)OC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccc(F)cc2)nc(C)n1
InChIInChI=1S/C23H29FN4O2/c1-3-9-25-23(29)30-14-19-11-17-8-10-28(19)13-20(17)22-12-21(26-15(2)27-22)16-4-6-18(24)7-5-16/h4-7,12,17,19-20H,3,8-11,13-14H2,1-2H3,(H,25,29)/t17-,19+,20-/m0/s1
InChIKeyLHHHBJAEAHNAFH-SXLOBPIMSA-N
MW412.51 g/mol
LogP3.91
Rot. Bonds6

About [(2R,4S,5R)-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate

[(2R,4S,5R)-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate (PubChem CID 40776881) has the molecular formula C23H29FN4O2 and a molecular weight of 412.51 g/mol. Its IUPAC name is [(2R,4S,5R)-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate
PubChem CID40776881
Molecular FormulaC23H29FN4O2
Molecular Weight412.51 g/mol
Exact Mass412.23
IUPAC Name[(2R,4S,5R)-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate
SMILESCCCNC(=O)OC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccc(F)cc2)nc(C)n1
InChIInChI=1S/C23H29FN4O2/c1-3-9-25-23(29)30-14-19-11-17-8-10-28(19)13-20(17)22-12-21(26-15(2)27-22)16-4-6-18(24)7-5-16/h4-7,12,17,19-20H,3,8-11,13-14H2,1-2H3,(H,25,29)/t17-,19+,20-/m0/s1
InChIKeyLHHHBJAEAHNAFH-SXLOBPIMSA-N
XLogP3.91
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate?
The IUPAC name of [(2R,4S,5R)-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate (CID 40776881) is [(2R,4S,5R)-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate.
What is the SMILES notation for [(2R,4S,5R)-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate?
The canonical SMILES for [(2R,4S,5R)-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate is CCCNC(=O)OC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccc(F)cc2)nc(C)n1.
What is the InChIKey of [(2R,4S,5R)-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate?
The InChIKey is LHHHBJAEAHNAFH-SXLOBPIMSA-N. The full InChI is InChI=1S/C23H29FN4O2/c1-3-9-25-23(29)30-14-19-11-17-8-10-28(19)13-20(17)22-12-21(26-15(2)27-22)16-4-6-18(24)7-5-16/h4-7,12,17,19-20H,3,8-11,13-14H2,1-2H3,(H,25,29)/t17-,19+,20-/m0/s1.
What are the key properties of [(2R,4S,5R)-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate?
[(2R,4S,5R)-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate has a molecular weight of 412.51 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate is sourced from PubChem (CID 40776881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).