(8aS)-4-benzhydryl-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine

C20H23FN2 — CID 70018765

IUPAC(8aS)-4-benzhydryl-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine
SMILESFC1C[C@H]2CNCC(C(c3ccccc3)c3ccccc3)N2C1
InChIInChI=1S/C20H23FN2/c21-17-11-18-12-22-13-19(23(18)14-17)20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-20,22H,11-14H2/t17?,18-,19?/m0/s1
InChIKeyZWXUVLFXIPUMOO-XBMUEBEBSA-N
MW310.42 g/mol
LogP3.20
Rot. Bonds3

About (8aS)-4-benzhydryl-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine

(8aS)-4-benzhydryl-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine (PubChem CID 70018765) has the molecular formula C20H23FN2 and a molecular weight of 310.42 g/mol. Its IUPAC name is (8aS)-4-benzhydryl-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(8aS)-4-benzhydryl-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine
PubChem CID70018765
Molecular FormulaC20H23FN2
Molecular Weight310.42 g/mol
Exact Mass310.18
IUPAC Name(8aS)-4-benzhydryl-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine
SMILESFC1C[C@H]2CNCC(C(c3ccccc3)c3ccccc3)N2C1
InChIInChI=1S/C20H23FN2/c21-17-11-18-12-22-13-19(23(18)14-17)20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-20,22H,11-14H2/t17?,18-,19?/m0/s1
InChIKeyZWXUVLFXIPUMOO-XBMUEBEBSA-N
XLogP3.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8aS)-4-benzhydryl-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine?
The IUPAC name of (8aS)-4-benzhydryl-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine (CID 70018765) is (8aS)-4-benzhydryl-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (8aS)-4-benzhydryl-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine?
The canonical SMILES for (8aS)-4-benzhydryl-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine is FC1C[C@H]2CNCC(C(c3ccccc3)c3ccccc3)N2C1.
What is the InChIKey of (8aS)-4-benzhydryl-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine?
The InChIKey is ZWXUVLFXIPUMOO-XBMUEBEBSA-N. The full InChI is InChI=1S/C20H23FN2/c21-17-11-18-12-22-13-19(23(18)14-17)20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-20,22H,11-14H2/t17?,18-,19?/m0/s1.
What are the key properties of (8aS)-4-benzhydryl-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine?
(8aS)-4-benzhydryl-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine has a molecular weight of 310.42 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-4-benzhydryl-7-fluoro-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 70018765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).