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

C20H22FN3O2 — CID 97458473

IUPAC1-[(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone
SMILESO=C(Cc1ccccn1)N1CCN2C[C@H](Oc3cccc(F)c3)C[C@H]2C1
InChIInChI=1S/C20H22FN3O2/c21-15-4-3-6-18(10-15)26-19-12-17-13-24(9-8-23(17)14-19)20(25)11-16-5-1-2-7-22-16/h1-7,10,17,19H,8-9,11-14H2/t17-,19+/m0/s1
InChIKeyYPVZESIQMKKLCA-PKOBYXMFSA-N
MW355.41 g/mol
LogP2.13
Rot. Bonds4

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

1-[(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone (PubChem CID 97458473) has the molecular formula C20H22FN3O2 and a molecular weight of 355.41 g/mol. Its IUPAC name is 1-[(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone.

Molecular Properties

Compound Name1-[(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone
PubChem CID97458473
Molecular FormulaC20H22FN3O2
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC Name1-[(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone
SMILESO=C(Cc1ccccn1)N1CCN2C[C@H](Oc3cccc(F)c3)C[C@H]2C1
InChIInChI=1S/C20H22FN3O2/c21-15-4-3-6-18(10-15)26-19-12-17-13-24(9-8-23(17)14-19)20(25)11-16-5-1-2-7-22-16/h1-7,10,17,19H,8-9,11-14H2/t17-,19+/m0/s1
InChIKeyYPVZESIQMKKLCA-PKOBYXMFSA-N
XLogP2.13
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone?
The IUPAC name of 1-[(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone (CID 97458473) is 1-[(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone.
What is the SMILES notation for 1-[(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone?
The canonical SMILES for 1-[(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone is O=C(Cc1ccccn1)N1CCN2C[C@H](Oc3cccc(F)c3)C[C@H]2C1.
What is the InChIKey of 1-[(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone?
The InChIKey is YPVZESIQMKKLCA-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H22FN3O2/c21-15-4-3-6-18(10-15)26-19-12-17-13-24(9-8-23(17)14-19)20(25)11-16-5-1-2-7-22-16/h1-7,10,17,19H,8-9,11-14H2/t17-,19+/m0/s1.
What are the key properties of 1-[(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone?
1-[(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone has a molecular weight of 355.41 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 97458473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).