3-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-ylmethyl)-5-(4-fluorophenyl)-2,5-dihydro-1,2-oxazole

C22H24FN3O — CID 56628607

IUPAC3-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-ylmethyl)-5-(4-fluorophenyl)-2,5-dihydro-1,2-oxazole
SMILESFc1ccc(C2C=C(CN3CCN4c5ccccc5CCC4C3)NO2)cc1
InChIInChI=1S/C22H24FN3O/c23-18-8-5-17(6-9-18)22-13-19(24-27-22)14-25-11-12-26-20(15-25)10-7-16-3-1-2-4-21(16)26/h1-6,8-9,13,20,22,24H,7,10-12,14-15H2
InChIKeyWOCLNFARDSJBDV-UHFFFAOYSA-N
MW365.45 g/mol
LogP3.42
Rot. Bonds3

About 3-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-ylmethyl)-5-(4-fluorophenyl)-2,5-dihydro-1,2-oxazole

3-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-ylmethyl)-5-(4-fluorophenyl)-2,5-dihydro-1,2-oxazole (PubChem CID 56628607) has the molecular formula C22H24FN3O and a molecular weight of 365.45 g/mol. Its IUPAC name is 3-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-ylmethyl)-5-(4-fluorophenyl)-2,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-ylmethyl)-5-(4-fluorophenyl)-2,5-dihydro-1,2-oxazole
PubChem CID56628607
Molecular FormulaC22H24FN3O
Molecular Weight365.45 g/mol
Exact Mass365.19
IUPAC Name3-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-ylmethyl)-5-(4-fluorophenyl)-2,5-dihydro-1,2-oxazole
SMILESFc1ccc(C2C=C(CN3CCN4c5ccccc5CCC4C3)NO2)cc1
InChIInChI=1S/C22H24FN3O/c23-18-8-5-17(6-9-18)22-13-19(24-27-22)14-25-11-12-26-20(15-25)10-7-16-3-1-2-4-21(16)26/h1-6,8-9,13,20,22,24H,7,10-12,14-15H2
InChIKeyWOCLNFARDSJBDV-UHFFFAOYSA-N
XLogP3.42
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-ylmethyl)-5-(4-fluorophenyl)-2,5-dihydro-1,2-oxazole?
The IUPAC name of 3-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-ylmethyl)-5-(4-fluorophenyl)-2,5-dihydro-1,2-oxazole (CID 56628607) is 3-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-ylmethyl)-5-(4-fluorophenyl)-2,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-ylmethyl)-5-(4-fluorophenyl)-2,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-ylmethyl)-5-(4-fluorophenyl)-2,5-dihydro-1,2-oxazole is Fc1ccc(C2C=C(CN3CCN4c5ccccc5CCC4C3)NO2)cc1.
What is the InChIKey of 3-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-ylmethyl)-5-(4-fluorophenyl)-2,5-dihydro-1,2-oxazole?
The InChIKey is WOCLNFARDSJBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O/c23-18-8-5-17(6-9-18)22-13-19(24-27-22)14-25-11-12-26-20(15-25)10-7-16-3-1-2-4-21(16)26/h1-6,8-9,13,20,22,24H,7,10-12,14-15H2.
What are the key properties of 3-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-ylmethyl)-5-(4-fluorophenyl)-2,5-dihydro-1,2-oxazole?
3-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-ylmethyl)-5-(4-fluorophenyl)-2,5-dihydro-1,2-oxazole has a molecular weight of 365.45 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-ylmethyl)-5-(4-fluorophenyl)-2,5-dihydro-1,2-oxazole is sourced from PubChem (CID 56628607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).