(7R,8aS)-1'-[(2-fluorophenyl)methyl]-7-hydroxy-2-[(5-methylfuran-2-yl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione

C22H24FN3O4 — CID 100615674

IUPAC(7R,8aS)-1'-[(2-fluorophenyl)methyl]-7-hydroxy-2-[(5-methylfuran-2-yl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
SMILESCc1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CN(Cc4ccccc4F)C3)C2=O)o1
InChIInChI=1S/C22H24FN3O4/c1-14-6-7-17(30-14)11-25-20(28)19-8-16(27)10-26(19)22(21(25)29)12-24(13-22)9-15-4-2-3-5-18(15)23/h2-7,16,19,27H,8-13H2,1H3/t16-,19+/m1/s1
InChIKeyJKRPXJQUXLKHIM-APWZRJJASA-N
MW413.45 g/mol
LogP1.29
Rot. Bonds4

About (7R,8aS)-1'-[(2-fluorophenyl)methyl]-7-hydroxy-2-[(5-methylfuran-2-yl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione

(7R,8aS)-1'-[(2-fluorophenyl)methyl]-7-hydroxy-2-[(5-methylfuran-2-yl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (PubChem CID 100615674) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is (7R,8aS)-1'-[(2-fluorophenyl)methyl]-7-hydroxy-2-[(5-methylfuran-2-yl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione.

Molecular Properties

Compound Name(7R,8aS)-1'-[(2-fluorophenyl)methyl]-7-hydroxy-2-[(5-methylfuran-2-yl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
PubChem CID100615674
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Name(7R,8aS)-1'-[(2-fluorophenyl)methyl]-7-hydroxy-2-[(5-methylfuran-2-yl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
SMILESCc1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CN(Cc4ccccc4F)C3)C2=O)o1
InChIInChI=1S/C22H24FN3O4/c1-14-6-7-17(30-14)11-25-20(28)19-8-16(27)10-26(19)22(21(25)29)12-24(13-22)9-15-4-2-3-5-18(15)23/h2-7,16,19,27H,8-13H2,1H3/t16-,19+/m1/s1
InChIKeyJKRPXJQUXLKHIM-APWZRJJASA-N
XLogP1.29
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7R,8aS)-1'-benzyl-7-hydroxy-2-[(5-methylfuran-2-yl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 100615459
1'-[(4-fluorophenyl)methyl]-7-hydroxy-2-[(5-methylfuran-2-yl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 163032935
1'-ethyl-7-hydroxy-2-[(5-methylfuran-2-yl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 162819742
1'-[(3-fluorophenyl)methyl]-7-hydroxy-2-[(5-methylfuran-2-yl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 162792748
(7R,8aS)-1'-(furan-3-ylmethyl)-7-hydroxy-2-[(5-methylfuran-2-yl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 100615775
7-hydroxy-2-[(5-methylfuran-2-yl)methyl]-1'-(2-methylpropyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 162992234
(7R,8aS)-7-hydroxy-1'-[(3-methoxyphenyl)methyl]-2-[(5-methylfuran-2-yl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 100633622
1'-[(3,4-difluorophenyl)methyl]-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 163069361
2-[(2-fluorophenyl)methyl]-7-hydroxy-1'-propan-2-ylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 162943218
(7R,8aS)-2-[(2-fluorophenyl)methyl]-7-hydroxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 100613039
2-[(2-fluorophenyl)methyl]-7-hydroxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 162792640
(7R,8aS)-1'-cyclopentyl-2-[(2-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 100612709

Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-1'-[(2-fluorophenyl)methyl]-7-hydroxy-2-[(5-methylfuran-2-yl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The IUPAC name of (7R,8aS)-1'-[(2-fluorophenyl)methyl]-7-hydroxy-2-[(5-methylfuran-2-yl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (CID 100615674) is (7R,8aS)-1'-[(2-fluorophenyl)methyl]-7-hydroxy-2-[(5-methylfuran-2-yl)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'-[(2-fluorophenyl)methyl]-7-hydroxy-2-[(5-methylfuran-2-yl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The canonical SMILES for (7R,8aS)-1'-[(2-fluorophenyl)methyl]-7-hydroxy-2-[(5-methylfuran-2-yl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione is Cc1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CN(Cc4ccccc4F)C3)C2=O)o1.
What is the InChIKey of (7R,8aS)-1'-[(2-fluorophenyl)methyl]-7-hydroxy-2-[(5-methylfuran-2-yl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The InChIKey is JKRPXJQUXLKHIM-APWZRJJASA-N. The full InChI is InChI=1S/C22H24FN3O4/c1-14-6-7-17(30-14)11-25-20(28)19-8-16(27)10-26(19)22(21(25)29)12-24(13-22)9-15-4-2-3-5-18(15)23/h2-7,16,19,27H,8-13H2,1H3/t16-,19+/m1/s1.
What are the key properties of (7R,8aS)-1'-[(2-fluorophenyl)methyl]-7-hydroxy-2-[(5-methylfuran-2-yl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
(7R,8aS)-1'-[(2-fluorophenyl)methyl]-7-hydroxy-2-[(5-methylfuran-2-yl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione has a molecular weight of 413.45 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-1'-[(2-fluorophenyl)methyl]-7-hydroxy-2-[(5-methylfuran-2-yl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione is sourced from PubChem (CID 100615674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).