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

C24H24FN5O3 — CID 126461264

IUPAC(7R,9aR)-2-[[1-(2-fluorophenyl)pyrazol-4-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(Cc3cnn(-c4ccccc4F)c3)C[C@H]12
InChIInChI=1S/C24H24FN5O3/c25-19-3-1-2-4-21(19)30-14-17(12-26-30)13-28-9-10-29-22(15-28)23(32)27-20(24(29)33)11-16-5-7-18(31)8-6-16/h1-8,12,14,20,22,31H,9-11,13,15H2,(H,27,32)/t20-,22-/m1/s1
InChIKeyNGZGIGAUYIDLSW-IFMALSPDSA-N
MW449.49 g/mol
LogP1.47
Rot. Bonds5

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

(7R,9aR)-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 126461264) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is (7R,9aR)-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7R,9aR)-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID126461264
Molecular FormulaC24H24FN5O3
Molecular Weight449.49 g/mol
Exact Mass449.19
IUPAC Name(7R,9aR)-2-[[1-(2-fluorophenyl)pyrazol-4-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(Cc3cnn(-c4ccccc4F)c3)C[C@H]12
InChIInChI=1S/C24H24FN5O3/c25-19-3-1-2-4-21(19)30-14-17(12-26-30)13-28-9-10-29-22(15-28)23(32)27-20(24(29)33)11-16-5-7-18(31)8-6-16/h1-8,12,14,20,22,31H,9-11,13,15H2,(H,27,32)/t20-,22-/m1/s1
InChIKeyNGZGIGAUYIDLSW-IFMALSPDSA-N
XLogP1.47
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7R,9aR)-2-[[1-(2-fluorophenyl)pyrazol-4-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 (7R,9aR)-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7R,9aR)-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 126461264) is (7R,9aR)-2-[[1-(2-fluorophenyl)pyrazol-4-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 (7R,9aR)-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7R,9aR)-2-[[1-(2-fluorophenyl)pyrazol-4-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(Cc3cnn(-c4ccccc4F)c3)C[C@H]12.
What is the InChIKey of (7R,9aR)-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is NGZGIGAUYIDLSW-IFMALSPDSA-N. The full InChI is InChI=1S/C24H24FN5O3/c25-19-3-1-2-4-21(19)30-14-17(12-26-30)13-28-9-10-29-22(15-28)23(32)27-20(24(29)33)11-16-5-7-18(31)8-6-16/h1-8,12,14,20,22,31H,9-11,13,15H2,(H,27,32)/t20-,22-/m1/s1.
What are the key properties of (7R,9aR)-2-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7R,9aR)-2-[[1-(2-fluorophenyl)pyrazol-4-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 449.49 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9aR)-2-[[1-(2-fluorophenyl)pyrazol-4-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 126461264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).