[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone

C18H19FN4O2 — CID 98777099

IUPAC[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCN2C[C@H](Oc3cncnc3)C[C@H]2C1
InChIInChI=1S/C18H19FN4O2/c19-14-3-1-2-13(6-14)18(24)23-5-4-22-11-16(7-15(22)10-23)25-17-8-20-12-21-9-17/h1-3,6,8-9,12,15-16H,4-5,7,10-11H2/t15-,16+/m0/s1
InChIKeyKIJDZVWBNDACKT-JKSUJKDBSA-N
MW342.37 g/mol
LogP1.59
Rot. Bonds3

About [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone

[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone (PubChem CID 98777099) has the molecular formula C18H19FN4O2 and a molecular weight of 342.37 g/mol. Its IUPAC name is [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone
PubChem CID98777099
Molecular FormulaC18H19FN4O2
Molecular Weight342.37 g/mol
Exact Mass342.15
IUPAC Name[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCN2C[C@H](Oc3cncnc3)C[C@H]2C1
InChIInChI=1S/C18H19FN4O2/c19-14-3-1-2-13(6-14)18(24)23-5-4-22-11-16(7-15(22)10-23)25-17-8-20-12-21-9-17/h1-3,6,8-9,12,15-16H,4-5,7,10-11H2/t15-,16+/m0/s1
InChIKeyKIJDZVWBNDACKT-JKSUJKDBSA-N
XLogP1.59
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone with MolForge

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Related Compounds

[(7R,8aS)-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridin-3-ylmethanone
CID 97386250
[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(5-methylpyrazin-2-yl)methanone
CID 97386263
[(7R,8aR)-7-[(5-chloro-2-pyridinyl)oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 89480213
(3-fluorophenyl)-(3-phenoxypiperidin-1-yl)methanone
CID 110605378
(4-cyclopentylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 764831
(3-fluorophenyl)-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]methanone
CID 95333696
(4-cycloheptylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 828765
(7R,8aS)-7-(3-fluorophenoxy)-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 98777113
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
2-(pyridin-2-ylmethyl)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 155863990
(7S,8aR)-7-pyrimidin-5-yloxy-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155824639
(3-fluorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261910

Frequently Asked Questions

What is the IUPAC name of [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone (CID 98777099) is [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone is O=C(c1cccc(F)c1)N1CCN2C[C@H](Oc3cncnc3)C[C@H]2C1.
What is the InChIKey of [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone?
The InChIKey is KIJDZVWBNDACKT-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H19FN4O2/c19-14-3-1-2-13(6-14)18(24)23-5-4-22-11-16(7-15(22)10-23)25-17-8-20-12-21-9-17/h1-3,6,8-9,12,15-16H,4-5,7,10-11H2/t15-,16+/m0/s1.
What are the key properties of [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone?
[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone has a molecular weight of 342.37 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 98777099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).