2-(4-chloro-3-fluorophenyl)-6-(3,4-dimethoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

C22H26ClFN2O2 — CID 10294673

IUPAC2-(4-chloro-3-fluorophenyl)-6-(3,4-dimethoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCOc1ccc(C2CCCC3CN(c4ccc(Cl)c(F)c4)CCN32)cc1OC
InChIInChI=1S/C22H26ClFN2O2/c1-27-21-9-6-15(12-22(21)28-2)20-5-3-4-17-14-25(10-11-26(17)20)16-7-8-18(23)19(24)13-16/h6-9,12-13,17,20H,3-5,10-11,14H2,1-2H3
InChIKeyPGNSQNBDDDDZCZ-UHFFFAOYSA-N
MW404.91 g/mol
LogP4.91
Rot. Bonds4

About 2-(4-chloro-3-fluorophenyl)-6-(3,4-dimethoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

2-(4-chloro-3-fluorophenyl)-6-(3,4-dimethoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (PubChem CID 10294673) has the molecular formula C22H26ClFN2O2 and a molecular weight of 404.91 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-6-(3,4-dimethoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-6-(3,4-dimethoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
PubChem CID10294673
Molecular FormulaC22H26ClFN2O2
Molecular Weight404.91 g/mol
Exact Mass404.17
IUPAC Name2-(4-chloro-3-fluorophenyl)-6-(3,4-dimethoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCOc1ccc(C2CCCC3CN(c4ccc(Cl)c(F)c4)CCN32)cc1OC
InChIInChI=1S/C22H26ClFN2O2/c1-27-21-9-6-15(12-22(21)28-2)20-5-3-4-17-14-25(10-11-26(17)20)16-7-8-18(23)19(24)13-16/h6-9,12-13,17,20H,3-5,10-11,14H2,1-2H3
InChIKeyPGNSQNBDDDDZCZ-UHFFFAOYSA-N
XLogP4.91
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.91
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-6-(3,4-dimethoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-6-(3,4-dimethoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (CID 10294673) is 2-(4-chloro-3-fluorophenyl)-6-(3,4-dimethoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-6-(3,4-dimethoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-6-(3,4-dimethoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is COc1ccc(C2CCCC3CN(c4ccc(Cl)c(F)c4)CCN32)cc1OC.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-6-(3,4-dimethoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The InChIKey is PGNSQNBDDDDZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN2O2/c1-27-21-9-6-15(12-22(21)28-2)20-5-3-4-17-14-25(10-11-26(17)20)16-7-8-18(23)19(24)13-16/h6-9,12-13,17,20H,3-5,10-11,14H2,1-2H3.
What are the key properties of 2-(4-chloro-3-fluorophenyl)-6-(3,4-dimethoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
2-(4-chloro-3-fluorophenyl)-6-(3,4-dimethoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine has a molecular weight of 404.91 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-6-(3,4-dimethoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is sourced from PubChem (CID 10294673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).