2-[(2S,3aR,5R,6R,6aR)-5-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-1-morpholin-4-ylethanone

C19H26FN3O5 — CID 100662188

IUPAC2-[(2S,3aR,5R,6R,6aR)-5-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-1-morpholin-4-ylethanone
SMILESO=C(C[C@@H]1C[C@H]2O[C@H](CNCc3ccncc3F)[C@@H](O)[C@H]2O1)N1CCOCC1
InChIInChI=1S/C19H26FN3O5/c20-14-10-21-2-1-12(14)9-22-11-16-18(25)19-15(28-16)7-13(27-19)8-17(24)23-3-5-26-6-4-23/h1-2,10,13,15-16,18-19,22,25H,3-9,11H2/t13-,15+,16+,18+,19-/m0/s1
InChIKeyXFJNESSFWPHMOF-ZLJHSHKTSA-N
MW395.43 g/mol
LogP-0.16
Rot. Bonds6

About 2-[(2S,3aR,5R,6R,6aR)-5-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-1-morpholin-4-ylethanone

2-[(2S,3aR,5R,6R,6aR)-5-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-1-morpholin-4-ylethanone (PubChem CID 100662188) has the molecular formula C19H26FN3O5 and a molecular weight of 395.43 g/mol. Its IUPAC name is 2-[(2S,3aR,5R,6R,6aR)-5-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[(2S,3aR,5R,6R,6aR)-5-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-1-morpholin-4-ylethanone
PubChem CID100662188
Molecular FormulaC19H26FN3O5
Molecular Weight395.43 g/mol
Exact Mass395.19
IUPAC Name2-[(2S,3aR,5R,6R,6aR)-5-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-1-morpholin-4-ylethanone
SMILESO=C(C[C@@H]1C[C@H]2O[C@H](CNCc3ccncc3F)[C@@H](O)[C@H]2O1)N1CCOCC1
InChIInChI=1S/C19H26FN3O5/c20-14-10-21-2-1-12(14)9-22-11-16-18(25)19-15(28-16)7-13(27-19)8-17(24)23-3-5-26-6-4-23/h1-2,10,13,15-16,18-19,22,25H,3-9,11H2/t13-,15+,16+,18+,19-/m0/s1
InChIKeyXFJNESSFWPHMOF-ZLJHSHKTSA-N
XLogP-0.16
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(2S,3aR,5R,6R,6aR)-5-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-1-morpholin-4-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3aR,5R,6R,6aR)-5-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[(2S,3aR,5R,6R,6aR)-5-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-1-morpholin-4-ylethanone (CID 100662188) is 2-[(2S,3aR,5R,6R,6aR)-5-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[(2S,3aR,5R,6R,6aR)-5-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[(2S,3aR,5R,6R,6aR)-5-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-1-morpholin-4-ylethanone is O=C(C[C@@H]1C[C@H]2O[C@H](CNCc3ccncc3F)[C@@H](O)[C@H]2O1)N1CCOCC1.
What is the InChIKey of 2-[(2S,3aR,5R,6R,6aR)-5-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-1-morpholin-4-ylethanone?
The InChIKey is XFJNESSFWPHMOF-ZLJHSHKTSA-N. The full InChI is InChI=1S/C19H26FN3O5/c20-14-10-21-2-1-12(14)9-22-11-16-18(25)19-15(28-16)7-13(27-19)8-17(24)23-3-5-26-6-4-23/h1-2,10,13,15-16,18-19,22,25H,3-9,11H2/t13-,15+,16+,18+,19-/m0/s1.
What are the key properties of 2-[(2S,3aR,5R,6R,6aR)-5-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-1-morpholin-4-ylethanone?
2-[(2S,3aR,5R,6R,6aR)-5-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-1-morpholin-4-ylethanone has a molecular weight of 395.43 g/mol, XLogP of -0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3aR,5R,6R,6aR)-5-[[(3-fluoro-4-pyridinyl)methylamino]methyl]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-2-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 100662188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).