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

C20H26FN3O3 — CID 100609222

IUPAC(7R,8aS)-2-butyl-1'-[(4-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
SMILESCCCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(F)cc3)C2)C1=O
InChIInChI=1S/C20H26FN3O3/c1-2-3-8-23-18(26)17-9-16(25)11-24(17)20(19(23)27)12-22(13-20)10-14-4-6-15(21)7-5-14/h4-7,16-17,25H,2-3,8-13H2,1H3/t16-,17+/m1/s1
InChIKeyFDCIPLHJWBPYED-SJORKVTESA-N
MW375.44 g/mol
LogP0.98
Rot. Bonds5

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

(7R,8aS)-2-butyl-1'-[(4-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (PubChem CID 100609222) has the molecular formula C20H26FN3O3 and a molecular weight of 375.44 g/mol. Its IUPAC name is (7R,8aS)-2-butyl-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-butyl-1'-[(4-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
PubChem CID100609222
Molecular FormulaC20H26FN3O3
Molecular Weight375.44 g/mol
Exact Mass375.20
IUPAC Name(7R,8aS)-2-butyl-1'-[(4-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
SMILESCCCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(F)cc3)C2)C1=O
InChIInChI=1S/C20H26FN3O3/c1-2-3-8-23-18(26)17-9-16(25)11-24(17)20(19(23)27)12-22(13-20)10-14-4-6-15(21)7-5-14/h4-7,16-17,25H,2-3,8-13H2,1H3/t16-,17+/m1/s1
InChIKeyFDCIPLHJWBPYED-SJORKVTESA-N
XLogP0.98
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 50.98
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-butyl-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-butyl-1'-[(4-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (CID 100609222) is (7R,8aS)-2-butyl-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-butyl-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-butyl-1'-[(4-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione is CCCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccc(F)cc3)C2)C1=O.
What is the InChIKey of (7R,8aS)-2-butyl-1'-[(4-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The InChIKey is FDCIPLHJWBPYED-SJORKVTESA-N. The full InChI is InChI=1S/C20H26FN3O3/c1-2-3-8-23-18(26)17-9-16(25)11-24(17)20(19(23)27)12-22(13-20)10-14-4-6-15(21)7-5-14/h4-7,16-17,25H,2-3,8-13H2,1H3/t16-,17+/m1/s1.
What are the key properties of (7R,8aS)-2-butyl-1'-[(4-fluorophenyl)methyl]-7-hydroxyspiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
(7R,8aS)-2-butyl-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 375.44 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-2-butyl-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 100609222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).