(7R,8aS)-2-[5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]-7-hydroxy-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one

C26H32FN7O4S2 — CID 72721445

IUPAC(7R,8aS)-2-[5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]-7-hydroxy-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one
SMILESC[C@H](c1ccc(F)cc1)n1cncc1CN1CCN(S(=O)(=O)c2cnc(N3CCN4C[C@H](O)C[C@H]4C3=O)s2)CC1
InChIInChI=1S/C26H32FN7O4S2/c1-18(19-2-4-20(27)5-3-19)34-17-28-13-21(34)15-30-6-9-32(10-7-30)40(37,38)24-14-29-26(39-24)33-11-8-31-16-22(35)12-23(31)25(33)36/h2-5,13-14,17-18,22-23,35H,6-12,15-16H2,1H3/t18-,22-,23+/m1/s1
InChIKeyJYVDJQNEBWKSHG-YSZBQJHXSA-N
MW589.72 g/mol
LogP1.38
Rot. Bonds7

About (7R,8aS)-2-[5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]-7-hydroxy-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one

(7R,8aS)-2-[5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]-7-hydroxy-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one (PubChem CID 72721445) has the molecular formula C26H32FN7O4S2 and a molecular weight of 589.72 g/mol. Its IUPAC name is (7R,8aS)-2-[5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]-7-hydroxy-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name(7R,8aS)-2-[5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]-7-hydroxy-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one
PubChem CID72721445
Molecular FormulaC26H32FN7O4S2
Molecular Weight589.72 g/mol
Exact Mass589.19
IUPAC Name(7R,8aS)-2-[5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]-7-hydroxy-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one
SMILESC[C@H](c1ccc(F)cc1)n1cncc1CN1CCN(S(=O)(=O)c2cnc(N3CCN4C[C@H](O)C[C@H]4C3=O)s2)CC1
InChIInChI=1S/C26H32FN7O4S2/c1-18(19-2-4-20(27)5-3-19)34-17-28-13-21(34)15-30-6-9-32(10-7-30)40(37,38)24-14-29-26(39-24)33-11-8-31-16-22(35)12-23(31)25(33)36/h2-5,13-14,17-18,22-23,35H,6-12,15-16H2,1H3/t18-,22-,23+/m1/s1
InChIKeyJYVDJQNEBWKSHG-YSZBQJHXSA-N
XLogP1.38
TPSA115.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.72
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (7R,8aS)-2-[5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]-7-hydroxy-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-2-[5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]-7-hydroxy-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of (7R,8aS)-2-[5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]-7-hydroxy-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one (CID 72721445) is (7R,8aS)-2-[5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]-7-hydroxy-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for (7R,8aS)-2-[5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]-7-hydroxy-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for (7R,8aS)-2-[5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]-7-hydroxy-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one is C[C@H](c1ccc(F)cc1)n1cncc1CN1CCN(S(=O)(=O)c2cnc(N3CCN4C[C@H](O)C[C@H]4C3=O)s2)CC1.
What is the InChIKey of (7R,8aS)-2-[5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]-7-hydroxy-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is JYVDJQNEBWKSHG-YSZBQJHXSA-N. The full InChI is InChI=1S/C26H32FN7O4S2/c1-18(19-2-4-20(27)5-3-19)34-17-28-13-21(34)15-30-6-9-32(10-7-30)40(37,38)24-14-29-26(39-24)33-11-8-31-16-22(35)12-23(31)25(33)36/h2-5,13-14,17-18,22-23,35H,6-12,15-16H2,1H3/t18-,22-,23+/m1/s1.
What are the key properties of (7R,8aS)-2-[5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]-7-hydroxy-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one?
(7R,8aS)-2-[5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]-7-hydroxy-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 589.72 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-2-[5-[4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]piperazin-1-yl]sulfonyl-1,3-thiazol-2-yl]-7-hydroxy-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 72721445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).