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

C17H19F2N3O3 — CID 100610800

IUPAC(7R,8aS)-1'-[(3,4-difluorophenyl)methyl]-7-hydroxy-2-methylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
SMILESCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(F)c(F)c3)C2)C1=O
InChIInChI=1S/C17H19F2N3O3/c1-20-15(24)14-5-11(23)7-22(14)17(16(20)25)8-21(9-17)6-10-2-3-12(18)13(19)4-10/h2-4,11,14,23H,5-9H2,1H3/t11-,14+/m1/s1
InChIKeyAWDNBAURQWKPBW-RISCZKNCSA-N
MW351.35 g/mol
LogP-0.05
Rot. Bonds2

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

(7R,8aS)-1'-[(3,4-difluorophenyl)methyl]-7-hydroxy-2-methylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (PubChem CID 100610800) has the molecular formula C17H19F2N3O3 and a molecular weight of 351.35 g/mol. Its IUPAC name is (7R,8aS)-1'-[(3,4-difluorophenyl)methyl]-7-hydroxy-2-methylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione.

Molecular Properties

Compound Name(7R,8aS)-1'-[(3,4-difluorophenyl)methyl]-7-hydroxy-2-methylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
PubChem CID100610800
Molecular FormulaC17H19F2N3O3
Molecular Weight351.35 g/mol
Exact Mass351.14
IUPAC Name(7R,8aS)-1'-[(3,4-difluorophenyl)methyl]-7-hydroxy-2-methylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
SMILESCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(F)c(F)c3)C2)C1=O
InChIInChI=1S/C17H19F2N3O3/c1-20-15(24)14-5-11(23)7-22(14)17(16(20)25)8-21(9-17)6-10-2-3-12(18)13(19)4-10/h2-4,11,14,23H,5-9H2,1H3/t11-,14+/m1/s1
InChIKeyAWDNBAURQWKPBW-RISCZKNCSA-N
XLogP-0.05
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 5-0.05
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'-[(3,4-difluorophenyl)methyl]-7-hydroxy-2-methylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The IUPAC name of (7R,8aS)-1'-[(3,4-difluorophenyl)methyl]-7-hydroxy-2-methylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (CID 100610800) is (7R,8aS)-1'-[(3,4-difluorophenyl)methyl]-7-hydroxy-2-methylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione.
What is the SMILES notation for (7R,8aS)-1'-[(3,4-difluorophenyl)methyl]-7-hydroxy-2-methylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The canonical SMILES for (7R,8aS)-1'-[(3,4-difluorophenyl)methyl]-7-hydroxy-2-methylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione is CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(F)c(F)c3)C2)C1=O.
What is the InChIKey of (7R,8aS)-1'-[(3,4-difluorophenyl)methyl]-7-hydroxy-2-methylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The InChIKey is AWDNBAURQWKPBW-RISCZKNCSA-N. The full InChI is InChI=1S/C17H19F2N3O3/c1-20-15(24)14-5-11(23)7-22(14)17(16(20)25)8-21(9-17)6-10-2-3-12(18)13(19)4-10/h2-4,11,14,23H,5-9H2,1H3/t11-,14+/m1/s1.
What are the key properties of (7R,8aS)-1'-[(3,4-difluorophenyl)methyl]-7-hydroxy-2-methylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
(7R,8aS)-1'-[(3,4-difluorophenyl)methyl]-7-hydroxy-2-methylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione has a molecular weight of 351.35 g/mol, XLogP of -0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-1'-[(3,4-difluorophenyl)methyl]-7-hydroxy-2-methylspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione is sourced from PubChem (CID 100610800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).