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

C19H23FN4O — CID 15512070

IUPAC(7R,9aS)-7-[(4-fluorophenoxy)methyl]-2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESFc1ccc(OC[C@@H]2CC[C@H]3CN(c4ncccn4)CCN3C2)cc1
InChIInChI=1S/C19H23FN4O/c20-16-3-6-18(7-4-16)25-14-15-2-5-17-13-24(11-10-23(17)12-15)19-21-8-1-9-22-19/h1,3-4,6-9,15,17H,2,5,10-14H2/t15-,17+/m1/s1
InChIKeyUHFPHCOQBXQSQQ-WBVHZDCISA-N
MW342.42 g/mol
LogP2.60
Rot. Bonds4

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

(7R,9aS)-7-[(4-fluorophenoxy)methyl]-2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (PubChem CID 15512070) has the molecular formula C19H23FN4O and a molecular weight of 342.42 g/mol. Its IUPAC name is (7R,9aS)-7-[(4-fluorophenoxy)methyl]-2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

Molecular Properties

Compound Name(7R,9aS)-7-[(4-fluorophenoxy)methyl]-2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
PubChem CID15512070
Molecular FormulaC19H23FN4O
Molecular Weight342.42 g/mol
Exact Mass342.19
IUPAC Name(7R,9aS)-7-[(4-fluorophenoxy)methyl]-2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESFc1ccc(OC[C@@H]2CC[C@H]3CN(c4ncccn4)CCN3C2)cc1
InChIInChI=1S/C19H23FN4O/c20-16-3-6-18(7-4-16)25-14-15-2-5-17-13-24(11-10-23(17)12-15)19-21-8-1-9-22-19/h1,3-4,6-9,15,17H,2,5,10-14H2/t15-,17+/m1/s1
InChIKeyUHFPHCOQBXQSQQ-WBVHZDCISA-N
XLogP2.60
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (7R,9aS)-7-[(4-fluorophenoxy)methyl]-2-pyrimidin-2-yl-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 (7R,9aS)-7-[(4-fluorophenoxy)methyl]-2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The IUPAC name of (7R,9aS)-7-[(4-fluorophenoxy)methyl]-2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (CID 15512070) is (7R,9aS)-7-[(4-fluorophenoxy)methyl]-2-pyrimidin-2-yl-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-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The canonical SMILES for (7R,9aS)-7-[(4-fluorophenoxy)methyl]-2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is Fc1ccc(OC[C@@H]2CC[C@H]3CN(c4ncccn4)CCN3C2)cc1.
What is the InChIKey of (7R,9aS)-7-[(4-fluorophenoxy)methyl]-2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The InChIKey is UHFPHCOQBXQSQQ-WBVHZDCISA-N. The full InChI is InChI=1S/C19H23FN4O/c20-16-3-6-18(7-4-16)25-14-15-2-5-17-13-24(11-10-23(17)12-15)19-21-8-1-9-22-19/h1,3-4,6-9,15,17H,2,5,10-14H2/t15-,17+/m1/s1.
What are the key properties of (7R,9aS)-7-[(4-fluorophenoxy)methyl]-2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
(7R,9aS)-7-[(4-fluorophenoxy)methyl]-2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine has a molecular weight of 342.42 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9aS)-7-[(4-fluorophenoxy)methyl]-2-pyrimidin-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is sourced from PubChem (CID 15512070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).