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

C18H20FN5O3 — CID 56857295

IUPAC(7R,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-(hydroxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@H](CO)C(=O)N2CCN(Cc3cnn(-c4cccc(F)c4)c3)C[C@H]12
InChIInChI=1S/C18H20FN5O3/c19-13-2-1-3-14(6-13)24-9-12(7-20-24)8-22-4-5-23-16(10-22)17(26)21-15(11-25)18(23)27/h1-3,6-7,9,15-16,25H,4-5,8,10-11H2,(H,21,26)/t15-,16-/m1/s1
InChIKeyZPSSRQKVBYIENG-HZPDHXFCSA-N
MW373.39 g/mol
LogP-0.49
Rot. Bonds4

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

(7R,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-(hydroxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56857295) has the molecular formula C18H20FN5O3 and a molecular weight of 373.39 g/mol. Its IUPAC name is (7R,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-(hydroxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7R,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-(hydroxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56857295
Molecular FormulaC18H20FN5O3
Molecular Weight373.39 g/mol
Exact Mass373.16
IUPAC Name(7R,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-(hydroxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@H](CO)C(=O)N2CCN(Cc3cnn(-c4cccc(F)c4)c3)C[C@H]12
InChIInChI=1S/C18H20FN5O3/c19-13-2-1-3-14(6-13)24-9-12(7-20-24)8-22-4-5-23-16(10-22)17(26)21-15(11-25)18(23)27/h1-3,6-7,9,15-16,25H,4-5,8,10-11H2,(H,21,26)/t15-,16-/m1/s1
InChIKeyZPSSRQKVBYIENG-HZPDHXFCSA-N
XLogP-0.49
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7R,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-(hydroxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7R,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-(hydroxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 56857295) is (7R,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-(hydroxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7R,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-(hydroxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7R,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-(hydroxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is O=C1N[C@H](CO)C(=O)N2CCN(Cc3cnn(-c4cccc(F)c4)c3)C[C@H]12.
What is the InChIKey of (7R,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-(hydroxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is ZPSSRQKVBYIENG-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H20FN5O3/c19-13-2-1-3-14(6-13)24-9-12(7-20-24)8-22-4-5-23-16(10-22)17(26)21-15(11-25)18(23)27/h1-3,6-7,9,15-16,25H,4-5,8,10-11H2,(H,21,26)/t15-,16-/m1/s1.
What are the key properties of (7R,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-(hydroxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7R,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-(hydroxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 373.39 g/mol, XLogP of -0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-(hydroxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56857295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).