(7R,8aS)-7-(3-fluorophenoxy)-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C17H19FN4O — CID 98777113

IUPAC(7R,8aS)-7-(3-fluorophenoxy)-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESFc1cccc(O[C@@H]2C[C@H]3CN(c4ncccn4)CCN3C2)c1
InChIInChI=1S/C17H19FN4O/c18-13-3-1-4-15(9-13)23-16-10-14-11-22(8-7-21(14)12-16)17-19-5-2-6-20-17/h1-6,9,14,16H,7-8,10-12H2/t14-,16+/m0/s1
InChIKeyRJSSJYSXLGEGGV-GOEBONIOSA-N
MW314.36 g/mol
LogP1.96
Rot. Bonds3

About (7R,8aS)-7-(3-fluorophenoxy)-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(7R,8aS)-7-(3-fluorophenoxy)-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 98777113) has the molecular formula C17H19FN4O and a molecular weight of 314.36 g/mol. Its IUPAC name is (7R,8aS)-7-(3-fluorophenoxy)-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(7R,8aS)-7-(3-fluorophenoxy)-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID98777113
Molecular FormulaC17H19FN4O
Molecular Weight314.36 g/mol
Exact Mass314.15
IUPAC Name(7R,8aS)-7-(3-fluorophenoxy)-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESFc1cccc(O[C@@H]2C[C@H]3CN(c4ncccn4)CCN3C2)c1
InChIInChI=1S/C17H19FN4O/c18-13-3-1-4-15(9-13)23-16-10-14-11-22(8-7-21(14)12-16)17-19-5-2-6-20-17/h1-6,9,14,16H,7-8,10-12H2/t14-,16+/m0/s1
InChIKeyRJSSJYSXLGEGGV-GOEBONIOSA-N
XLogP1.96
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-7-(3-fluorophenoxy)-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (7R,8aS)-7-(3-fluorophenoxy)-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 98777113) is (7R,8aS)-7-(3-fluorophenoxy)-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (7R,8aS)-7-(3-fluorophenoxy)-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (7R,8aS)-7-(3-fluorophenoxy)-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is Fc1cccc(O[C@@H]2C[C@H]3CN(c4ncccn4)CCN3C2)c1.
What is the InChIKey of (7R,8aS)-7-(3-fluorophenoxy)-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is RJSSJYSXLGEGGV-GOEBONIOSA-N. The full InChI is InChI=1S/C17H19FN4O/c18-13-3-1-4-15(9-13)23-16-10-14-11-22(8-7-21(14)12-16)17-19-5-2-6-20-17/h1-6,9,14,16H,7-8,10-12H2/t14-,16+/m0/s1.
What are the key properties of (7R,8aS)-7-(3-fluorophenoxy)-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(7R,8aS)-7-(3-fluorophenoxy)-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 314.36 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-7-(3-fluorophenoxy)-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 98777113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).