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

C23H24FN3O3 — CID 100609687

IUPAC(7R,8aS)-2-benzyl-1'-[(4-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
SMILESO=C1[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(F)cc3)C2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C23H24FN3O3/c24-18-8-6-17(7-9-18)11-25-14-23(15-25)22(30)26(12-16-4-2-1-3-5-16)21(29)20-10-19(28)13-27(20)23/h1-9,19-20,28H,10-15H2/t19-,20+/m1/s1
InChIKeyDVJUPVUXQABVLE-UXHICEINSA-N
MW409.46 g/mol
LogP1.38
Rot. Bonds4

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

(7R,8aS)-2-benzyl-1'-[(4-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (PubChem CID 100609687) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is (7R,8aS)-2-benzyl-1'-[(4-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione.

Molecular Properties

Compound Name(7R,8aS)-2-benzyl-1'-[(4-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
PubChem CID100609687
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name(7R,8aS)-2-benzyl-1'-[(4-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
SMILESO=C1[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(F)cc3)C2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C23H24FN3O3/c24-18-8-6-17(7-9-18)11-25-14-23(15-25)22(30)26(12-16-4-2-1-3-5-16)21(29)20-10-19(28)13-27(20)23/h1-9,19-20,28H,10-15H2/t19-,20+/m1/s1
InChIKeyDVJUPVUXQABVLE-UXHICEINSA-N
XLogP1.38
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-2-benzyl-1'-[(4-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The IUPAC name of (7R,8aS)-2-benzyl-1'-[(4-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (CID 100609687) is (7R,8aS)-2-benzyl-1'-[(4-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione.
What is the SMILES notation for (7R,8aS)-2-benzyl-1'-[(4-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The canonical SMILES for (7R,8aS)-2-benzyl-1'-[(4-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione is O=C1[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(F)cc3)C2)C(=O)N1Cc1ccccc1.
What is the InChIKey of (7R,8aS)-2-benzyl-1'-[(4-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The InChIKey is DVJUPVUXQABVLE-UXHICEINSA-N. The full InChI is InChI=1S/C23H24FN3O3/c24-18-8-6-17(7-9-18)11-25-14-23(15-25)22(30)26(12-16-4-2-1-3-5-16)21(29)20-10-19(28)13-27(20)23/h1-9,19-20,28H,10-15H2/t19-,20+/m1/s1.
What are the key properties of (7R,8aS)-2-benzyl-1'-[(4-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
(7R,8aS)-2-benzyl-1'-[(4-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione has a molecular weight of 409.46 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-2-benzyl-1'-[(4-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione is sourced from PubChem (CID 100609687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).