(3R,8aR)-3-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-one

C28H26F3N5O3 — CID 134477028

About (3R,8aR)-3-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-one

(3R,8aR)-3-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-one (PubChem CID 134477028) has the molecular formula C28H26F3N5O3 and a molecular weight of 537.54 g/mol. Its IUPAC name is (3R,8aR)-3-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-one.

Molecular Properties

• Compound Name: (3R,8aR)-3-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-one
• PubChem CID: 134477028
• Molecular Formula: C28H26F3N5O3
• Molecular Weight: 537.54 g/mol
• Exact Mass: 537.20
• IUPAC Name: (3R,8aR)-3-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-one
• SMILES: CC(O)(c1ccc(-c2nc([C@H]3CN4C(=O)CC[C@@H]4CO3)n3ccnc(N)c23)cc1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C28H26F3N5O3/c1-27(38,18-3-2-4-19(13-18)28(29,30)31)17-7-5-16(6-8-17)23-24-25(32)33-11-12-35(24)26(34-23)21-14-36-20(15-39-21)9-10-22(36)37/h2-8,11-13,20-21,38H,9-10,14-15H2,1H3,(H2,32,33)/t20-,21-,27?/m1/s1
• InChIKey: PGKUPWBQSOBJBO-NLDIKOHWSA-N
• XLogP: 4.32
• TPSA: 105.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.54
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,8aR)-3-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-one?

The IUPAC name of (3R,8aR)-3-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-one (CID 134477028) is (3R,8aR)-3-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-one.

What is the SMILES notation for (3R,8aR)-3-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-one?

The canonical SMILES for (3R,8aR)-3-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-one is CC(O)(c1ccc(-c2nc([C@H]3CN4C(=O)CC[C@@H]4CO3)n3ccnc(N)c23)cc1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of (3R,8aR)-3-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-one?

The InChIKey is PGKUPWBQSOBJBO-NLDIKOHWSA-N. The full InChI is InChI=1S/C28H26F3N5O3/c1-27(38,18-3-2-4-19(13-18)28(29,30)31)17-7-5-16(6-8-17)23-24-25(32)33-11-12-35(24)26(34-23)21-14-36-20(15-39-21)9-10-22(36)37/h2-8,11-13,20-21,38H,9-10,14-15H2,1H3,(H2,32,33)/t20-,21-,27?/m1/s1.

What are the key properties of (3R,8aR)-3-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-one?

(3R,8aR)-3-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-one has a molecular weight of 537.54 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8aR)-3-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-6-one is sourced from PubChem (CID 134477028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).