(7R,9aS)-7-[(4-fluorophenoxy)methyl]-2-(4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

C21H24F2N2O — CID 10133031

IUPAC(7R,9aS)-7-[(4-fluorophenoxy)methyl]-2-(4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESFc1ccc(OC[C@@H]2CC[C@H]3CN(c4ccc(F)cc4)CCN3C2)cc1
InChIInChI=1S/C21H24F2N2O/c22-17-2-7-19(8-3-17)25-12-11-24-13-16(1-6-20(24)14-25)15-26-21-9-4-18(23)5-10-21/h2-5,7-10,16,20H,1,6,11-15H2/t16-,20+/m1/s1
InChIKeyYBGMRLZOHGQJTB-UZLBHIALSA-N
MW358.43 g/mol
LogP3.94
Rot. Bonds4

About (7R,9aS)-7-[(4-fluorophenoxy)methyl]-2-(4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

(7R,9aS)-7-[(4-fluorophenoxy)methyl]-2-(4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (PubChem CID 10133031) has the molecular formula C21H24F2N2O and a molecular weight of 358.43 g/mol. Its IUPAC name is (7R,9aS)-7-[(4-fluorophenoxy)methyl]-2-(4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

Molecular Properties

Compound Name(7R,9aS)-7-[(4-fluorophenoxy)methyl]-2-(4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
PubChem CID10133031
Molecular FormulaC21H24F2N2O
Molecular Weight358.43 g/mol
Exact Mass358.19
IUPAC Name(7R,9aS)-7-[(4-fluorophenoxy)methyl]-2-(4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESFc1ccc(OC[C@@H]2CC[C@H]3CN(c4ccc(F)cc4)CCN3C2)cc1
InChIInChI=1S/C21H24F2N2O/c22-17-2-7-19(8-3-17)25-12-11-24-13-16(1-6-20(24)14-25)15-26-21-9-4-18(23)5-10-21/h2-5,7-10,16,20H,1,6,11-15H2/t16-,20+/m1/s1
InChIKeyYBGMRLZOHGQJTB-UZLBHIALSA-N
XLogP3.94
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7R,9aS)-7-[(4-fluorophenoxy)methyl]-2-(4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The IUPAC name of (7R,9aS)-7-[(4-fluorophenoxy)methyl]-2-(4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (CID 10133031) is (7R,9aS)-7-[(4-fluorophenoxy)methyl]-2-(4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.
What is the SMILES notation for (7R,9aS)-7-[(4-fluorophenoxy)methyl]-2-(4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The canonical SMILES for (7R,9aS)-7-[(4-fluorophenoxy)methyl]-2-(4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is Fc1ccc(OC[C@@H]2CC[C@H]3CN(c4ccc(F)cc4)CCN3C2)cc1.
What is the InChIKey of (7R,9aS)-7-[(4-fluorophenoxy)methyl]-2-(4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The InChIKey is YBGMRLZOHGQJTB-UZLBHIALSA-N. The full InChI is InChI=1S/C21H24F2N2O/c22-17-2-7-19(8-3-17)25-12-11-24-13-16(1-6-20(24)14-25)15-26-21-9-4-18(23)5-10-21/h2-5,7-10,16,20H,1,6,11-15H2/t16-,20+/m1/s1.
What are the key properties of (7R,9aS)-7-[(4-fluorophenoxy)methyl]-2-(4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
(7R,9aS)-7-[(4-fluorophenoxy)methyl]-2-(4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine has a molecular weight of 358.43 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9aS)-7-[(4-fluorophenoxy)methyl]-2-(4-fluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is sourced from PubChem (CID 10133031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).