(2R,3R,6R)-2-fluoro-3-[[6-(2-hydroxy-4-imidazol-1-ylphenyl)-1,2,4-triazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octan-6-ol

C20H22FN7O2 — CID 166971781

IUPAC(2R,3R,6R)-2-fluoro-3-[[6-(2-hydroxy-4-imidazol-1-ylphenyl)-1,2,4-triazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octan-6-ol
SMILESCN(c1ncc(-c2ccc(-n3ccnc3)cc2O)nn1)[C@@H]1CC2NC(C[C@H]2O)[C@H]1F
InChIInChI=1S/C20H22FN7O2/c1-27(16-7-13-18(30)8-14(24-13)19(16)21)20-23-9-15(25-26-20)12-3-2-11(6-17(12)29)28-5-4-22-10-28/h2-6,9-10,13-14,16,18-19,24,29-30H,7-8H2,1H3/t13?,14?,16-,18-,19-/m1/s1
InChIKeyMENHHFLIURXQFR-CXGFZBFVSA-N
MW411.44 g/mol
LogP1.07
Rot. Bonds4

About (2R,3R,6R)-2-fluoro-3-[[6-(2-hydroxy-4-imidazol-1-ylphenyl)-1,2,4-triazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octan-6-ol

(2R,3R,6R)-2-fluoro-3-[[6-(2-hydroxy-4-imidazol-1-ylphenyl)-1,2,4-triazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octan-6-ol (PubChem CID 166971781) has the molecular formula C20H22FN7O2 and a molecular weight of 411.44 g/mol. Its IUPAC name is (2R,3R,6R)-2-fluoro-3-[[6-(2-hydroxy-4-imidazol-1-ylphenyl)-1,2,4-triazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octan-6-ol.

Molecular Properties

Compound Name(2R,3R,6R)-2-fluoro-3-[[6-(2-hydroxy-4-imidazol-1-ylphenyl)-1,2,4-triazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octan-6-ol
PubChem CID166971781
Molecular FormulaC20H22FN7O2
Molecular Weight411.44 g/mol
Exact Mass411.18
IUPAC Name(2R,3R,6R)-2-fluoro-3-[[6-(2-hydroxy-4-imidazol-1-ylphenyl)-1,2,4-triazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octan-6-ol
SMILESCN(c1ncc(-c2ccc(-n3ccnc3)cc2O)nn1)[C@@H]1CC2NC(C[C@H]2O)[C@H]1F
InChIInChI=1S/C20H22FN7O2/c1-27(16-7-13-18(30)8-14(24-13)19(16)21)20-23-9-15(25-26-20)12-3-2-11(6-17(12)29)28-5-4-22-10-28/h2-6,9-10,13-14,16,18-19,24,29-30H,7-8H2,1H3/t13?,14?,16-,18-,19-/m1/s1
InChIKeyMENHHFLIURXQFR-CXGFZBFVSA-N
XLogP1.07
TPSA112.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,3R,6R)-2-fluoro-3-[[6-(2-hydroxy-4-imidazol-1-ylphenyl)-1,2,4-triazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octan-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,6R)-2-fluoro-3-[[6-(2-hydroxy-4-imidazol-1-ylphenyl)-1,2,4-triazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octan-6-ol?
The IUPAC name of (2R,3R,6R)-2-fluoro-3-[[6-(2-hydroxy-4-imidazol-1-ylphenyl)-1,2,4-triazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octan-6-ol (CID 166971781) is (2R,3R,6R)-2-fluoro-3-[[6-(2-hydroxy-4-imidazol-1-ylphenyl)-1,2,4-triazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octan-6-ol.
What is the SMILES notation for (2R,3R,6R)-2-fluoro-3-[[6-(2-hydroxy-4-imidazol-1-ylphenyl)-1,2,4-triazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octan-6-ol?
The canonical SMILES for (2R,3R,6R)-2-fluoro-3-[[6-(2-hydroxy-4-imidazol-1-ylphenyl)-1,2,4-triazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octan-6-ol is CN(c1ncc(-c2ccc(-n3ccnc3)cc2O)nn1)[C@@H]1CC2NC(C[C@H]2O)[C@H]1F.
What is the InChIKey of (2R,3R,6R)-2-fluoro-3-[[6-(2-hydroxy-4-imidazol-1-ylphenyl)-1,2,4-triazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octan-6-ol?
The InChIKey is MENHHFLIURXQFR-CXGFZBFVSA-N. The full InChI is InChI=1S/C20H22FN7O2/c1-27(16-7-13-18(30)8-14(24-13)19(16)21)20-23-9-15(25-26-20)12-3-2-11(6-17(12)29)28-5-4-22-10-28/h2-6,9-10,13-14,16,18-19,24,29-30H,7-8H2,1H3/t13?,14?,16-,18-,19-/m1/s1.
What are the key properties of (2R,3R,6R)-2-fluoro-3-[[6-(2-hydroxy-4-imidazol-1-ylphenyl)-1,2,4-triazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octan-6-ol?
(2R,3R,6R)-2-fluoro-3-[[6-(2-hydroxy-4-imidazol-1-ylphenyl)-1,2,4-triazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octan-6-ol has a molecular weight of 411.44 g/mol, XLogP of 1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6R)-2-fluoro-3-[[6-(2-hydroxy-4-imidazol-1-ylphenyl)-1,2,4-triazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octan-6-ol is sourced from PubChem (CID 166971781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).