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

C23H23ClFN3O3 — CID 100612658

IUPAC(7R,8aS)-1'-[(2-chlorophenyl)methyl]-2-[(2-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(Cc3ccccc3Cl)C2)C(=O)N1Cc1ccccc1F
InChIInChI=1S/C23H23ClFN3O3/c24-18-7-3-1-5-15(18)10-26-13-23(14-26)22(31)27(11-16-6-2-4-8-19(16)25)21(30)20-9-17(29)12-28(20)23/h1-8,17,20,29H,9-14H2/t17-,20+/m1/s1
InChIKeyZSIXCFXJSDNAMA-XLIONFOSSA-N
MW443.91 g/mol
LogP2.04
Rot. Bonds4

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

(7R,8aS)-1'-[(2-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (PubChem CID 100612658) has the molecular formula C23H23ClFN3O3 and a molecular weight of 443.91 g/mol. Its IUPAC name is (7R,8aS)-1'-[(2-chlorophenyl)methyl]-2-[(2-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)-1'-[(2-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
PubChem CID100612658
Molecular FormulaC23H23ClFN3O3
Molecular Weight443.91 g/mol
Exact Mass443.14
IUPAC Name(7R,8aS)-1'-[(2-chlorophenyl)methyl]-2-[(2-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(Cc3ccccc3Cl)C2)C(=O)N1Cc1ccccc1F
InChIInChI=1S/C23H23ClFN3O3/c24-18-7-3-1-5-15(18)10-26-13-23(14-26)22(31)27(11-16-6-2-4-8-19(16)25)21(30)20-9-17(29)12-28(20)23/h1-8,17,20,29H,9-14H2/t17-,20+/m1/s1
InChIKeyZSIXCFXJSDNAMA-XLIONFOSSA-N
XLogP2.04
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 52.04
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)-1'-[(2-chlorophenyl)methyl]-2-[(2-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)-1'-[(2-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (CID 100612658) is (7R,8aS)-1'-[(2-chlorophenyl)methyl]-2-[(2-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)-1'-[(2-chlorophenyl)methyl]-2-[(2-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)-1'-[(2-chlorophenyl)methyl]-2-[(2-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(Cc3ccccc3Cl)C2)C(=O)N1Cc1ccccc1F.
What is the InChIKey of (7R,8aS)-1'-[(2-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The InChIKey is ZSIXCFXJSDNAMA-XLIONFOSSA-N. The full InChI is InChI=1S/C23H23ClFN3O3/c24-18-7-3-1-5-15(18)10-26-13-23(14-26)22(31)27(11-16-6-2-4-8-19(16)25)21(30)20-9-17(29)12-28(20)23/h1-8,17,20,29H,9-14H2/t17-,20+/m1/s1.
What are the key properties of (7R,8aS)-1'-[(2-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
(7R,8aS)-1'-[(2-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione has a molecular weight of 443.91 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-1'-[(2-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione is sourced from PubChem (CID 100612658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).