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

C25H26FN5O3 — CID 56856003

IUPAC(7S,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@@H](COCc2ccccc2)C(=O)N2CCN(Cc3cnn(-c4cccc(F)c4)c3)C[C@H]12
InChIInChI=1S/C25H26FN5O3/c26-20-7-4-8-21(11-20)31-14-19(12-27-31)13-29-9-10-30-23(15-29)24(32)28-22(25(30)33)17-34-16-18-5-2-1-3-6-18/h1-8,11-12,14,22-23H,9-10,13,15-17H2,(H,28,32)/t22-,23+/m0/s1
InChIKeyOERXNMLPRYXNMU-XZOQPEGZSA-N
MW463.51 g/mol
LogP1.74
Rot. Bonds7

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

(7S,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56856003) has the molecular formula C25H26FN5O3 and a molecular weight of 463.51 g/mol. Its IUPAC name is (7S,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56856003
Molecular FormulaC25H26FN5O3
Molecular Weight463.51 g/mol
Exact Mass463.20
IUPAC Name(7S,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@@H](COCc2ccccc2)C(=O)N2CCN(Cc3cnn(-c4cccc(F)c4)c3)C[C@H]12
InChIInChI=1S/C25H26FN5O3/c26-20-7-4-8-21(11-20)31-14-19(12-27-31)13-29-9-10-30-23(15-29)24(32)28-22(25(30)33)17-34-16-18-5-2-1-3-6-18/h1-8,11-12,14,22-23H,9-10,13,15-17H2,(H,28,32)/t22-,23+/m0/s1
InChIKeyOERXNMLPRYXNMU-XZOQPEGZSA-N
XLogP1.74
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7S,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-(phenylmethoxymethyl)-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-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7S,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 56856003) is (7S,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is O=C1N[C@@H](COCc2ccccc2)C(=O)N2CCN(Cc3cnn(-c4cccc(F)c4)c3)C[C@H]12.
What is the InChIKey of (7S,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is OERXNMLPRYXNMU-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H26FN5O3/c26-20-7-4-8-21(11-20)31-14-19(12-27-31)13-29-9-10-30-23(15-29)24(32)28-22(25(30)33)17-34-16-18-5-2-1-3-6-18/h1-8,11-12,14,22-23H,9-10,13,15-17H2,(H,28,32)/t22-,23+/m0/s1.
What are the key properties of (7S,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 463.51 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56856003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).