(3R,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C20H23FN2O2 — CID 97366297

IUPAC(3R,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESFc1ccccc1CN1C[C@@H](OCc2ccncc2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C20H23FN2O2/c21-17-5-2-1-4-16(17)12-23-13-19(20-18(23)6-3-11-24-20)25-14-15-7-9-22-10-8-15/h1-2,4-5,7-10,18-20H,3,6,11-14H2/t18-,19-,20+/m1/s1
InChIKeyFXMBIHLTOJHKJX-AQNXPRMDSA-N
MW342.41 g/mol
LogP3.17
Rot. Bonds5

About (3R,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3R,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97366297) has the molecular formula C20H23FN2O2 and a molecular weight of 342.41 g/mol. Its IUPAC name is (3R,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3R,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97366297
Molecular FormulaC20H23FN2O2
Molecular Weight342.41 g/mol
Exact Mass342.17
IUPAC Name(3R,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESFc1ccccc1CN1C[C@@H](OCc2ccncc2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C20H23FN2O2/c21-17-5-2-1-4-16(17)12-23-13-19(20-18(23)6-3-11-24-20)25-14-15-7-9-22-10-8-15/h1-2,4-5,7-10,18-20H,3,6,11-14H2/t18-,19-,20+/m1/s1
InChIKeyFXMBIHLTOJHKJX-AQNXPRMDSA-N
XLogP3.17
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-(pyridin-4-ylmethoxy)-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)-1-[(2-fluorophenyl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3R,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97366297) is (3R,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3R,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3R,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is Fc1ccccc1CN1C[C@@H](OCc2ccncc2)[C@H]2OCCC[C@H]21.
What is the InChIKey of (3R,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is FXMBIHLTOJHKJX-AQNXPRMDSA-N. The full InChI is InChI=1S/C20H23FN2O2/c21-17-5-2-1-4-16(17)12-23-13-19(20-18(23)6-3-11-24-20)25-14-15-7-9-22-10-8-15/h1-2,4-5,7-10,18-20H,3,6,11-14H2/t18-,19-,20+/m1/s1.
What are the key properties of (3R,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3R,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 342.41 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97366297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).