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

C20H23FN2O2 — CID 97461596

IUPAC(3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESFc1ccc(CN2C[C@H](OCc3cccnc3)[C@H]3OCCC[C@H]32)cc1
InChIInChI=1S/C20H23FN2O2/c21-17-7-5-15(6-8-17)12-23-13-19(20-18(23)4-2-10-24-20)25-14-16-3-1-9-22-11-16/h1,3,5-9,11,18-20H,2,4,10,12-14H2/t18-,19+,20+/m1/s1
InChIKeyZRIQIERUIDHNBE-AABGKKOBSA-N
MW342.41 g/mol
LogP3.17
Rot. Bonds5

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

(3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97461596) has the molecular formula C20H23FN2O2 and a molecular weight of 342.41 g/mol. Its IUPAC name is (3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97461596
Molecular FormulaC20H23FN2O2
Molecular Weight342.41 g/mol
Exact Mass342.17
IUPAC Name(3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESFc1ccc(CN2C[C@H](OCc3cccnc3)[C@H]3OCCC[C@H]32)cc1
InChIInChI=1S/C20H23FN2O2/c21-17-7-5-15(6-8-17)12-23-13-19(20-18(23)4-2-10-24-20)25-14-16-3-1-9-22-11-16/h1,3,5-9,11,18-20H,2,4,10,12-14H2/t18-,19+,20+/m1/s1
InChIKeyZRIQIERUIDHNBE-AABGKKOBSA-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 (3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155848632
(3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3-(pyridin-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155864220
(3R,3aS,7aS)-3-(pyridin-3-ylmethoxy)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155835033
(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365965
(3R,3aS,7aS)-1-(furan-2-ylmethyl)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155846561
(4aS,7S,7aS)-7-(pyridin-3-ylmethoxy)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365201
(3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155854262
(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155828131
(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97366008
(4aR,7R,7aR)-7-(pyridin-3-ylmethoxy)-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124788327
(4aS,7S,7aS)-7-(pyridin-3-ylmethoxy)-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97388089
[(3R,3aS,7aS)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127023342

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97461596) is (3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is Fc1ccc(CN2C[C@H](OCc3cccnc3)[C@H]3OCCC[C@H]32)cc1.
What is the InChIKey of (3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is ZRIQIERUIDHNBE-AABGKKOBSA-N. The full InChI is InChI=1S/C20H23FN2O2/c21-17-7-5-15(6-8-17)12-23-13-19(20-18(23)4-2-10-24-20)25-14-16-3-1-9-22-11-16/h1,3,5-9,11,18-20H,2,4,10,12-14H2/t18-,19+,20+/m1/s1.
What are the key properties of (3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3-(pyridin-3-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 (3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97461596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).