(3aR,6aR)-5-[(3-fluorophenyl)methyl]-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole

C20H23FN2O2 — CID 97421239

IUPAC(3aR,6aR)-5-[(3-fluorophenyl)methyl]-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESFc1cccc(CN2C[C@@H]3COC[C@]3(COCc3ccccn3)C2)c1
InChIInChI=1S/C20H23FN2O2/c21-18-5-3-4-16(8-18)9-23-10-17-11-24-14-20(17,13-23)15-25-12-19-6-1-2-7-22-19/h1-8,17H,9-15H2/t17-,20+/m1/s1
InChIKeyZAGZQINTMUEOBE-XLIONFOSSA-N
MW342.41 g/mol
LogP2.89
Rot. Bonds6

About (3aR,6aR)-5-[(3-fluorophenyl)methyl]-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole

(3aR,6aR)-5-[(3-fluorophenyl)methyl]-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (PubChem CID 97421239) has the molecular formula C20H23FN2O2 and a molecular weight of 342.41 g/mol. Its IUPAC name is (3aR,6aR)-5-[(3-fluorophenyl)methyl]-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-5-[(3-fluorophenyl)methyl]-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
PubChem CID97421239
Molecular FormulaC20H23FN2O2
Molecular Weight342.41 g/mol
Exact Mass342.17
IUPAC Name(3aR,6aR)-5-[(3-fluorophenyl)methyl]-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESFc1cccc(CN2C[C@@H]3COC[C@]3(COCc3ccccn3)C2)c1
InChIInChI=1S/C20H23FN2O2/c21-18-5-3-4-16(8-18)9-23-10-17-11-24-14-20(17,13-23)15-25-12-19-6-1-2-7-22-19/h1-8,17H,9-15H2/t17-,20+/m1/s1
InChIKeyZAGZQINTMUEOBE-XLIONFOSSA-N
XLogP2.89
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[(3-fluorophenyl)methyl]-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aR)-5-[(3-fluorophenyl)methyl]-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (CID 97421239) is (3aR,6aR)-5-[(3-fluorophenyl)methyl]-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aR)-5-[(3-fluorophenyl)methyl]-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aR)-5-[(3-fluorophenyl)methyl]-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is Fc1cccc(CN2C[C@@H]3COC[C@]3(COCc3ccccn3)C2)c1.
What is the InChIKey of (3aR,6aR)-5-[(3-fluorophenyl)methyl]-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The InChIKey is ZAGZQINTMUEOBE-XLIONFOSSA-N. The full InChI is InChI=1S/C20H23FN2O2/c21-18-5-3-4-16(8-18)9-23-10-17-11-24-14-20(17,13-23)15-25-12-19-6-1-2-7-22-19/h1-8,17H,9-15H2/t17-,20+/m1/s1.
What are the key properties of (3aR,6aR)-5-[(3-fluorophenyl)methyl]-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
(3aR,6aR)-5-[(3-fluorophenyl)methyl]-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole has a molecular weight of 342.41 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-[(3-fluorophenyl)methyl]-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is sourced from PubChem (CID 97421239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).