(7R,8aS)-1'-[(4-fluorophenyl)methyl]-7-hydroxy-2-[(4-methoxyphenyl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione

C24H26FN3O4 — CID 100610270

IUPAC(7R,8aS)-1'-[(4-fluorophenyl)methyl]-7-hydroxy-2-[(4-methoxyphenyl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
SMILESCOc1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CN(Cc4ccc(F)cc4)C3)C2=O)cc1
InChIInChI=1S/C24H26FN3O4/c1-32-20-8-4-17(5-9-20)12-27-22(30)21-10-19(29)13-28(21)24(23(27)31)14-26(15-24)11-16-2-6-18(25)7-3-16/h2-9,19,21,29H,10-15H2,1H3/t19-,21+/m1/s1
InChIKeyJOYUCEUTOSOXCG-CTNGQTDRSA-N
MW439.49 g/mol
LogP1.39
Rot. Bonds5

About (7R,8aS)-1'-[(4-fluorophenyl)methyl]-7-hydroxy-2-[(4-methoxyphenyl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione

(7R,8aS)-1'-[(4-fluorophenyl)methyl]-7-hydroxy-2-[(4-methoxyphenyl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (PubChem CID 100610270) has the molecular formula C24H26FN3O4 and a molecular weight of 439.49 g/mol. Its IUPAC name is (7R,8aS)-1'-[(4-fluorophenyl)methyl]-7-hydroxy-2-[(4-methoxyphenyl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione.

Molecular Properties

Compound Name(7R,8aS)-1'-[(4-fluorophenyl)methyl]-7-hydroxy-2-[(4-methoxyphenyl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
PubChem CID100610270
Molecular FormulaC24H26FN3O4
Molecular Weight439.49 g/mol
Exact Mass439.19
IUPAC Name(7R,8aS)-1'-[(4-fluorophenyl)methyl]-7-hydroxy-2-[(4-methoxyphenyl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
SMILESCOc1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CN(Cc4ccc(F)cc4)C3)C2=O)cc1
InChIInChI=1S/C24H26FN3O4/c1-32-20-8-4-17(5-9-20)12-27-22(30)21-10-19(29)13-28(21)24(23(27)31)14-26(15-24)11-16-2-6-18(25)7-3-16/h2-9,19,21,29H,10-15H2,1H3/t19-,21+/m1/s1
InChIKeyJOYUCEUTOSOXCG-CTNGQTDRSA-N
XLogP1.39
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-1'-[(4-fluorophenyl)methyl]-7-hydroxy-2-[(4-methoxyphenyl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The IUPAC name of (7R,8aS)-1'-[(4-fluorophenyl)methyl]-7-hydroxy-2-[(4-methoxyphenyl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (CID 100610270) is (7R,8aS)-1'-[(4-fluorophenyl)methyl]-7-hydroxy-2-[(4-methoxyphenyl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione.
What is the SMILES notation for (7R,8aS)-1'-[(4-fluorophenyl)methyl]-7-hydroxy-2-[(4-methoxyphenyl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The canonical SMILES for (7R,8aS)-1'-[(4-fluorophenyl)methyl]-7-hydroxy-2-[(4-methoxyphenyl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione is COc1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CN(Cc4ccc(F)cc4)C3)C2=O)cc1.
What is the InChIKey of (7R,8aS)-1'-[(4-fluorophenyl)methyl]-7-hydroxy-2-[(4-methoxyphenyl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The InChIKey is JOYUCEUTOSOXCG-CTNGQTDRSA-N. The full InChI is InChI=1S/C24H26FN3O4/c1-32-20-8-4-17(5-9-20)12-27-22(30)21-10-19(29)13-28(21)24(23(27)31)14-26(15-24)11-16-2-6-18(25)7-3-16/h2-9,19,21,29H,10-15H2,1H3/t19-,21+/m1/s1.
What are the key properties of (7R,8aS)-1'-[(4-fluorophenyl)methyl]-7-hydroxy-2-[(4-methoxyphenyl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
(7R,8aS)-1'-[(4-fluorophenyl)methyl]-7-hydroxy-2-[(4-methoxyphenyl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione has a molecular weight of 439.49 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-1'-[(4-fluorophenyl)methyl]-7-hydroxy-2-[(4-methoxyphenyl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione is sourced from PubChem (CID 100610270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).