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

C19H22FN3O — CID 97458467

IUPAC(7R,8aS)-7-(3-fluorophenoxy)-2-(pyridin-4-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESFc1cccc(O[C@@H]2C[C@H]3CN(Cc4ccncc4)CCN3C2)c1
InChIInChI=1S/C19H22FN3O/c20-16-2-1-3-18(10-16)24-19-11-17-13-22(8-9-23(17)14-19)12-15-4-6-21-7-5-15/h1-7,10,17,19H,8-9,11-14H2/t17-,19+/m0/s1
InChIKeyGYGBZFITHINBCW-PKOBYXMFSA-N
MW327.40 g/mol
LogP2.56
Rot. Bonds4

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

(7R,8aS)-7-(3-fluorophenoxy)-2-(pyridin-4-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 97458467) has the molecular formula C19H22FN3O and a molecular weight of 327.40 g/mol. Its IUPAC name is (7R,8aS)-7-(3-fluorophenoxy)-2-(pyridin-4-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(7R,8aS)-7-(3-fluorophenoxy)-2-(pyridin-4-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID97458467
Molecular FormulaC19H22FN3O
Molecular Weight327.40 g/mol
Exact Mass327.17
IUPAC Name(7R,8aS)-7-(3-fluorophenoxy)-2-(pyridin-4-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESFc1cccc(O[C@@H]2C[C@H]3CN(Cc4ccncc4)CCN3C2)c1
InChIInChI=1S/C19H22FN3O/c20-16-2-1-3-18(10-16)24-19-11-17-13-22(8-9-23(17)14-19)12-15-4-6-21-7-5-15/h1-7,10,17,19H,8-9,11-14H2/t17-,19+/m0/s1
InChIKeyGYGBZFITHINBCW-PKOBYXMFSA-N
XLogP2.56
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-7-(3-fluorophenoxy)-2-(pyridin-4-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (7R,8aS)-7-(3-fluorophenoxy)-2-(pyridin-4-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 97458467) is (7R,8aS)-7-(3-fluorophenoxy)-2-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (7R,8aS)-7-(3-fluorophenoxy)-2-(pyridin-4-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is Fc1cccc(O[C@@H]2C[C@H]3CN(Cc4ccncc4)CCN3C2)c1.
What is the InChIKey of (7R,8aS)-7-(3-fluorophenoxy)-2-(pyridin-4-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is GYGBZFITHINBCW-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H22FN3O/c20-16-2-1-3-18(10-16)24-19-11-17-13-22(8-9-23(17)14-19)12-15-4-6-21-7-5-15/h1-7,10,17,19H,8-9,11-14H2/t17-,19+/m0/s1.
What are the key properties of (7R,8aS)-7-(3-fluorophenoxy)-2-(pyridin-4-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(7R,8aS)-7-(3-fluorophenoxy)-2-(pyridin-4-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 327.40 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-7-(3-fluorophenoxy)-2-(pyridin-4-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 97458467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).