(7S,9aS)-2-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

C20H25FN4O2 — CID 10133870

IUPAC(7S,9aS)-2-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCOc1ccc(OC[C@H]2CC[C@H]3CN(c4ncc(F)cn4)CCN3C2)cc1
InChIInChI=1S/C20H25FN4O2/c1-26-18-4-6-19(7-5-18)27-14-15-2-3-17-13-25(9-8-24(17)12-15)20-22-10-16(21)11-23-20/h4-7,10-11,15,17H,2-3,8-9,12-14H2,1H3/t15-,17-/m0/s1
InChIKeyPBHSIMRZIOXCKN-RDJZCZTQSA-N
MW372.44 g/mol
LogP2.60
Rot. Bonds5

About (7S,9aS)-2-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

(7S,9aS)-2-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (PubChem CID 10133870) has the molecular formula C20H25FN4O2 and a molecular weight of 372.44 g/mol. Its IUPAC name is (7S,9aS)-2-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

Molecular Properties

Compound Name(7S,9aS)-2-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
PubChem CID10133870
Molecular FormulaC20H25FN4O2
Molecular Weight372.44 g/mol
Exact Mass372.20
IUPAC Name(7S,9aS)-2-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCOc1ccc(OC[C@H]2CC[C@H]3CN(c4ncc(F)cn4)CCN3C2)cc1
InChIInChI=1S/C20H25FN4O2/c1-26-18-4-6-19(7-5-18)27-14-15-2-3-17-13-25(9-8-24(17)12-15)20-22-10-16(21)11-23-20/h4-7,10-11,15,17H,2-3,8-9,12-14H2,1H3/t15-,17-/m0/s1
InChIKeyPBHSIMRZIOXCKN-RDJZCZTQSA-N
XLogP2.60
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7S,9aS)-2-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,9aS)-2-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The IUPAC name of (7S,9aS)-2-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (CID 10133870) is (7S,9aS)-2-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.
What is the SMILES notation for (7S,9aS)-2-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The canonical SMILES for (7S,9aS)-2-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is COc1ccc(OC[C@H]2CC[C@H]3CN(c4ncc(F)cn4)CCN3C2)cc1.
What is the InChIKey of (7S,9aS)-2-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The InChIKey is PBHSIMRZIOXCKN-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H25FN4O2/c1-26-18-4-6-19(7-5-18)27-14-15-2-3-17-13-25(9-8-24(17)12-15)20-22-10-16(21)11-23-20/h4-7,10-11,15,17H,2-3,8-9,12-14H2,1H3/t15-,17-/m0/s1.
What are the key properties of (7S,9aS)-2-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
(7S,9aS)-2-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine has a molecular weight of 372.44 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aS)-2-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is sourced from PubChem (CID 10133870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).