(7S,9aR)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C24H23FN4O3S — CID 126460755

IUPAC(7S,9aR)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCN(Cc3nc(-c4ccc(F)cc4)cs3)C[C@H]12
InChIInChI=1S/C24H23FN4O3S/c25-17-5-3-16(4-6-17)20-14-33-22(26-20)13-28-9-10-29-21(12-28)23(31)27-19(24(29)32)11-15-1-7-18(30)8-2-15/h1-8,14,19,21,30H,9-13H2,(H,27,31)/t19-,21+/m0/s1
InChIKeyFTBHMIHLQRTMPM-PZJWPPBQSA-N
MW466.54 g/mol
LogP2.41
Rot. Bonds5

About (7S,9aR)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

(7S,9aR)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 126460755) has the molecular formula C24H23FN4O3S and a molecular weight of 466.54 g/mol. Its IUPAC name is (7S,9aR)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID126460755
Molecular FormulaC24H23FN4O3S
Molecular Weight466.54 g/mol
Exact Mass466.15
IUPAC Name(7S,9aR)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCN(Cc3nc(-c4ccc(F)cc4)cs3)C[C@H]12
InChIInChI=1S/C24H23FN4O3S/c25-17-5-3-16(4-6-17)20-14-33-22(26-20)13-28-9-10-29-21(12-28)23(31)27-19(24(29)32)11-15-1-7-18(30)8-2-15/h1-8,14,19,21,30H,9-13H2,(H,27,31)/t19-,21+/m0/s1
InChIKeyFTBHMIHLQRTMPM-PZJWPPBQSA-N
XLogP2.41
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7S,9aR)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7S,9aR)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 126460755) is (7S,9aR)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCN(Cc3nc(-c4ccc(F)cc4)cs3)C[C@H]12.
What is the InChIKey of (7S,9aR)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is FTBHMIHLQRTMPM-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H23FN4O3S/c25-17-5-3-16(4-6-17)20-14-33-22(26-20)13-28-9-10-29-21(12-28)23(31)27-19(24(29)32)11-15-1-7-18(30)8-2-15/h1-8,14,19,21,30H,9-13H2,(H,27,31)/t19-,21+/m0/s1.
What are the key properties of (7S,9aR)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 466.54 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 126460755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).