(3R,8aR)-3-[4-(4-fluorophenyl)phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine

C20H22FN — CID 59036186

IUPAC(3R,8aR)-3-[4-(4-fluorophenyl)phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
SMILESFc1ccc(-c2ccc([C@H]3CC[C@H]4CCCCN43)cc2)cc1
InChIInChI=1S/C20H22FN/c21-18-10-8-16(9-11-18)15-4-6-17(7-5-15)20-13-12-19-3-1-2-14-22(19)20/h4-11,19-20H,1-3,12-14H2/t19-,20-/m1/s1
InChIKeyJRFIWZBFANMKIT-WOJBJXKFSA-N
MW295.40 g/mol
LogP5.18
Rot. Bonds2

About (3R,8aR)-3-[4-(4-fluorophenyl)phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine

(3R,8aR)-3-[4-(4-fluorophenyl)phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine (PubChem CID 59036186) has the molecular formula C20H22FN and a molecular weight of 295.40 g/mol. Its IUPAC name is (3R,8aR)-3-[4-(4-fluorophenyl)phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine.

Molecular Properties

Compound Name(3R,8aR)-3-[4-(4-fluorophenyl)phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
PubChem CID59036186
Molecular FormulaC20H22FN
Molecular Weight295.40 g/mol
Exact Mass295.17
IUPAC Name(3R,8aR)-3-[4-(4-fluorophenyl)phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
SMILESFc1ccc(-c2ccc([C@H]3CC[C@H]4CCCCN43)cc2)cc1
InChIInChI=1S/C20H22FN/c21-18-10-8-16(9-11-18)15-4-6-17(7-5-15)20-13-12-19-3-1-2-14-22(19)20/h4-11,19-20H,1-3,12-14H2/t19-,20-/m1/s1
InChIKeyJRFIWZBFANMKIT-WOJBJXKFSA-N
XLogP5.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.40
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3R,8aR)-3-[4-(4-fluorophenyl)phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine?
The IUPAC name of (3R,8aR)-3-[4-(4-fluorophenyl)phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine (CID 59036186) is (3R,8aR)-3-[4-(4-fluorophenyl)phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine.
What is the SMILES notation for (3R,8aR)-3-[4-(4-fluorophenyl)phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine?
The canonical SMILES for (3R,8aR)-3-[4-(4-fluorophenyl)phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine is Fc1ccc(-c2ccc([C@H]3CC[C@H]4CCCCN43)cc2)cc1.
What is the InChIKey of (3R,8aR)-3-[4-(4-fluorophenyl)phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine?
The InChIKey is JRFIWZBFANMKIT-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H22FN/c21-18-10-8-16(9-11-18)15-4-6-17(7-5-15)20-13-12-19-3-1-2-14-22(19)20/h4-11,19-20H,1-3,12-14H2/t19-,20-/m1/s1.
What are the key properties of (3R,8aR)-3-[4-(4-fluorophenyl)phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine?
(3R,8aR)-3-[4-(4-fluorophenyl)phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine has a molecular weight of 295.40 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aR)-3-[4-(4-fluorophenyl)phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine is sourced from PubChem (CID 59036186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).