3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one

C18H22FN3O2 — CID 9119508

IUPAC3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
SMILESO=c1oc(-c2ccc(F)cc2)nn1CN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C18H22FN3O2/c19-15-9-7-14(8-10-15)17-20-22(18(23)24-17)12-21-11-3-5-13-4-1-2-6-16(13)21/h7-10,13,16H,1-6,11-12H2/t13-,16-/m1/s1
InChIKeyWCHFDMUFAPFTGR-CZUORRHYSA-N
MW331.39 g/mol
LogP3.25
Rot. Bonds3

About 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one

3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one (PubChem CID 9119508) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
PubChem CID9119508
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
SMILESO=c1oc(-c2ccc(F)cc2)nn1CN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C18H22FN3O2/c19-15-9-7-14(8-10-15)17-20-22(18(23)24-17)12-21-11-3-5-13-4-1-2-6-16(13)21/h7-10,13,16H,1-6,11-12H2/t13-,16-/m1/s1
InChIKeyWCHFDMUFAPFTGR-CZUORRHYSA-N
XLogP3.25
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one (CID 9119508) is 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one is O=c1oc(-c2ccc(F)cc2)nn1CN1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one?
The InChIKey is WCHFDMUFAPFTGR-CZUORRHYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c19-15-9-7-14(8-10-15)17-20-22(18(23)24-17)12-21-11-3-5-13-4-1-2-6-16(13)21/h7-10,13,16H,1-6,11-12H2/t13-,16-/m1/s1.
What are the key properties of 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one?
3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one has a molecular weight of 331.39 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 9119508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).