(3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C18H20FN3O2 — CID 97388355

IUPAC(3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESFc1cccnc1O[C@@H]1CN(Cc2ccccn2)[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C18H20FN3O2/c19-14-6-3-9-21-18(14)24-16-12-22(11-13-5-1-2-8-20-13)15-7-4-10-23-17(15)16/h1-3,5-6,8-9,15-17H,4,7,10-12H2/t15-,16-,17+/m1/s1
InChIKeySTESVPGJJHTCAR-ZACQAIPSSA-N
MW329.37 g/mol
LogP2.43
Rot. Bonds4

About (3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97388355) has the molecular formula C18H20FN3O2 and a molecular weight of 329.37 g/mol. Its IUPAC name is (3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97388355
Molecular FormulaC18H20FN3O2
Molecular Weight329.37 g/mol
Exact Mass329.15
IUPAC Name(3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESFc1cccnc1O[C@@H]1CN(Cc2ccccn2)[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C18H20FN3O2/c19-14-6-3-9-21-18(14)24-16-12-22(11-13-5-1-2-8-20-13)15-7-4-10-23-17(15)16/h1-3,5-6,8-9,15-17H,4,7,10-12H2/t15-,16-,17+/m1/s1
InChIKeySTESVPGJJHTCAR-ZACQAIPSSA-N
XLogP2.43
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97388355) is (3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is Fc1cccnc1O[C@@H]1CN(Cc2ccccn2)[C@@H]2CCCO[C@@H]21.
What is the InChIKey of (3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is STESVPGJJHTCAR-ZACQAIPSSA-N. The full InChI is InChI=1S/C18H20FN3O2/c19-14-6-3-9-21-18(14)24-16-12-22(11-13-5-1-2-8-20-13)15-7-4-10-23-17(15)16/h1-3,5-6,8-9,15-17H,4,7,10-12H2/t15-,16-,17+/m1/s1.
What are the key properties of (3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 329.37 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97388355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).