(1R,5S)-3-(2,4-dimethoxypyrimidin-5-yl)-8-[(3-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

C20H24FN3O3 — CID 95799578

IUPAC(1R,5S)-3-(2,4-dimethoxypyrimidin-5-yl)-8-[(3-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCOc1ncc(C2(O)C[C@H]3CC[C@@H](C2)N3Cc2cccc(F)c2)c(OC)n1
InChIInChI=1S/C20H24FN3O3/c1-26-18-17(11-22-19(23-18)27-2)20(25)9-15-6-7-16(10-20)24(15)12-13-4-3-5-14(21)8-13/h3-5,8,11,15-16,25H,6-7,9-10,12H2,1-2H3/t15-,16+,20?
InChIKeyKGZKPUDNKXARBS-NYTJIUQPSA-N
MW373.43 g/mol
LogP2.65
Rot. Bonds5

About (1R,5S)-3-(2,4-dimethoxypyrimidin-5-yl)-8-[(3-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

(1R,5S)-3-(2,4-dimethoxypyrimidin-5-yl)-8-[(3-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 95799578) has the molecular formula C20H24FN3O3 and a molecular weight of 373.43 g/mol. Its IUPAC name is (1R,5S)-3-(2,4-dimethoxypyrimidin-5-yl)-8-[(3-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,5S)-3-(2,4-dimethoxypyrimidin-5-yl)-8-[(3-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID95799578
Molecular FormulaC20H24FN3O3
Molecular Weight373.43 g/mol
Exact Mass373.18
IUPAC Name(1R,5S)-3-(2,4-dimethoxypyrimidin-5-yl)-8-[(3-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCOc1ncc(C2(O)C[C@H]3CC[C@@H](C2)N3Cc2cccc(F)c2)c(OC)n1
InChIInChI=1S/C20H24FN3O3/c1-26-18-17(11-22-19(23-18)27-2)20(25)9-15-6-7-16(10-20)24(15)12-13-4-3-5-14(21)8-13/h3-5,8,11,15-16,25H,6-7,9-10,12H2,1-2H3/t15-,16+,20?
InChIKeyKGZKPUDNKXARBS-NYTJIUQPSA-N
XLogP2.65
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(2,4-dimethoxypyrimidin-5-yl)-8-[(3-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,5S)-3-(2,4-dimethoxypyrimidin-5-yl)-8-[(3-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 95799578) is (1R,5S)-3-(2,4-dimethoxypyrimidin-5-yl)-8-[(3-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1R,5S)-3-(2,4-dimethoxypyrimidin-5-yl)-8-[(3-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,5S)-3-(2,4-dimethoxypyrimidin-5-yl)-8-[(3-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is COc1ncc(C2(O)C[C@H]3CC[C@@H](C2)N3Cc2cccc(F)c2)c(OC)n1.
What is the InChIKey of (1R,5S)-3-(2,4-dimethoxypyrimidin-5-yl)-8-[(3-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is KGZKPUDNKXARBS-NYTJIUQPSA-N. The full InChI is InChI=1S/C20H24FN3O3/c1-26-18-17(11-22-19(23-18)27-2)20(25)9-15-6-7-16(10-20)24(15)12-13-4-3-5-14(21)8-13/h3-5,8,11,15-16,25H,6-7,9-10,12H2,1-2H3/t15-,16+,20?.
What are the key properties of (1R,5S)-3-(2,4-dimethoxypyrimidin-5-yl)-8-[(3-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
(1R,5S)-3-(2,4-dimethoxypyrimidin-5-yl)-8-[(3-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 373.43 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(2,4-dimethoxypyrimidin-5-yl)-8-[(3-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 95799578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).