(6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-fluoro-4-methoxyphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-one

C22H24ClFN2O3 — CID 58727369

IUPAC(6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-fluoro-4-methoxyphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-one
SMILESCOc1ccc([C@H]2CC(=O)CC3CN(c4ccc(Cl)c(OC)c4)CCN32)cc1F
InChIInChI=1S/C22H24ClFN2O3/c1-28-21-6-3-14(9-19(21)24)20-12-17(27)10-16-13-25(7-8-26(16)20)15-4-5-18(23)22(11-15)29-2/h3-6,9,11,16,20H,7-8,10,12-13H2,1-2H3/t16?,20-/m1/s1
InChIKeyTZWUFPYBLWHPTF-OTOKDRCRSA-N
MW418.90 g/mol
LogP4.09
Rot. Bonds4

About (6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-fluoro-4-methoxyphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-one

(6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-fluoro-4-methoxyphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-one (PubChem CID 58727369) has the molecular formula C22H24ClFN2O3 and a molecular weight of 418.90 g/mol. Its IUPAC name is (6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-fluoro-4-methoxyphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-one.

Molecular Properties

Compound Name(6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-fluoro-4-methoxyphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-one
PubChem CID58727369
Molecular FormulaC22H24ClFN2O3
Molecular Weight418.90 g/mol
Exact Mass418.15
IUPAC Name(6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-fluoro-4-methoxyphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-one
SMILESCOc1ccc([C@H]2CC(=O)CC3CN(c4ccc(Cl)c(OC)c4)CCN32)cc1F
InChIInChI=1S/C22H24ClFN2O3/c1-28-21-6-3-14(9-19(21)24)20-12-17(27)10-16-13-25(7-8-26(16)20)15-4-5-18(23)22(11-15)29-2/h3-6,9,11,16,20H,7-8,10,12-13H2,1-2H3/t16?,20-/m1/s1
InChIKeyTZWUFPYBLWHPTF-OTOKDRCRSA-N
XLogP4.09
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-fluoro-4-methoxyphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-fluoro-4-methoxyphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-one?
The IUPAC name of (6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-fluoro-4-methoxyphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-one (CID 58727369) is (6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-fluoro-4-methoxyphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-one.
What is the SMILES notation for (6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-fluoro-4-methoxyphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-one?
The canonical SMILES for (6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-fluoro-4-methoxyphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-one is COc1ccc([C@H]2CC(=O)CC3CN(c4ccc(Cl)c(OC)c4)CCN32)cc1F.
What is the InChIKey of (6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-fluoro-4-methoxyphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-one?
The InChIKey is TZWUFPYBLWHPTF-OTOKDRCRSA-N. The full InChI is InChI=1S/C22H24ClFN2O3/c1-28-21-6-3-14(9-19(21)24)20-12-17(27)10-16-13-25(7-8-26(16)20)15-4-5-18(23)22(11-15)29-2/h3-6,9,11,16,20H,7-8,10,12-13H2,1-2H3/t16?,20-/m1/s1.
What are the key properties of (6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-fluoro-4-methoxyphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-one?
(6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-fluoro-4-methoxyphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-one has a molecular weight of 418.90 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-(4-chloro-3-methoxyphenyl)-6-(3-fluoro-4-methoxyphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-one is sourced from PubChem (CID 58727369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).