(3aS,7aS)-3a-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole

C15H16FN3O2 — CID 167888932

IUPAC(3aS,7aS)-3a-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole
SMILESFc1ccccc1-c1noc([C@]23CNC[C@H]2CCOC3)n1
InChIInChI=1S/C15H16FN3O2/c16-12-4-2-1-3-11(12)13-18-14(21-19-13)15-8-17-7-10(15)5-6-20-9-15/h1-4,10,17H,5-9H2/t10-,15+/m1/s1
InChIKeyDRIFOFLJTNBGNY-BMIGLBTASA-N
MW289.31 g/mol
LogP1.75
Rot. Bonds2

About (3aS,7aS)-3a-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole

(3aS,7aS)-3a-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole (PubChem CID 167888932) has the molecular formula C15H16FN3O2 and a molecular weight of 289.31 g/mol. Its IUPAC name is (3aS,7aS)-3a-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,7aS)-3a-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole
PubChem CID167888932
Molecular FormulaC15H16FN3O2
Molecular Weight289.31 g/mol
Exact Mass289.12
IUPAC Name(3aS,7aS)-3a-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole
SMILESFc1ccccc1-c1noc([C@]23CNC[C@H]2CCOC3)n1
InChIInChI=1S/C15H16FN3O2/c16-12-4-2-1-3-11(12)13-18-14(21-19-13)15-8-17-7-10(15)5-6-20-9-15/h1-4,10,17H,5-9H2/t10-,15+/m1/s1
InChIKeyDRIFOFLJTNBGNY-BMIGLBTASA-N
XLogP1.75
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,7aS)-3a-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-3a-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole?
The IUPAC name of (3aS,7aS)-3a-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole (CID 167888932) is (3aS,7aS)-3a-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole.
What is the SMILES notation for (3aS,7aS)-3a-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole?
The canonical SMILES for (3aS,7aS)-3a-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole is Fc1ccccc1-c1noc([C@]23CNC[C@H]2CCOC3)n1.
What is the InChIKey of (3aS,7aS)-3a-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole?
The InChIKey is DRIFOFLJTNBGNY-BMIGLBTASA-N. The full InChI is InChI=1S/C15H16FN3O2/c16-12-4-2-1-3-11(12)13-18-14(21-19-13)15-8-17-7-10(15)5-6-20-9-15/h1-4,10,17H,5-9H2/t10-,15+/m1/s1.
What are the key properties of (3aS,7aS)-3a-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole?
(3aS,7aS)-3a-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole has a molecular weight of 289.31 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-3a-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole is sourced from PubChem (CID 167888932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).