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

C19H22FN5O3 — CID 56852849

IUPAC(7R,9aR)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-7-[(1S)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESC[C@H](O)[C@H]1NC(=O)[C@H]2CN(Cc3cnn(-c4ccc(F)cc4)c3)CCN2C1=O
InChIInChI=1S/C19H22FN5O3/c1-12(26)17-19(28)24-7-6-23(11-16(24)18(27)22-17)9-13-8-21-25(10-13)15-4-2-14(20)3-5-15/h2-5,8,10,12,16-17,26H,6-7,9,11H2,1H3,(H,22,27)/t12-,16+,17+/m0/s1
InChIKeyISJJATOKLKNXLR-JCURWCKSSA-N
MW387.42 g/mol
LogP-0.10
Rot. Bonds4

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

(7R,9aR)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-7-[(1S)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56852849) has the molecular formula C19H22FN5O3 and a molecular weight of 387.42 g/mol. Its IUPAC name is (7R,9aR)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-7-[(1S)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7R,9aR)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-7-[(1S)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56852849
Molecular FormulaC19H22FN5O3
Molecular Weight387.42 g/mol
Exact Mass387.17
IUPAC Name(7R,9aR)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-7-[(1S)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESC[C@H](O)[C@H]1NC(=O)[C@H]2CN(Cc3cnn(-c4ccc(F)cc4)c3)CCN2C1=O
InChIInChI=1S/C19H22FN5O3/c1-12(26)17-19(28)24-7-6-23(11-16(24)18(27)22-17)9-13-8-21-25(10-13)15-4-2-14(20)3-5-15/h2-5,8,10,12,16-17,26H,6-7,9,11H2,1H3,(H,22,27)/t12-,16+,17+/m0/s1
InChIKeyISJJATOKLKNXLR-JCURWCKSSA-N
XLogP-0.10
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7R,9aR)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-7-[(1S)-1-hydroxyethyl]-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-(4-fluorophenyl)pyrazol-4-yl]methyl]-7-[(1S)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7R,9aR)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-7-[(1S)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 56852849) is (7R,9aR)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-7-[(1S)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7R,9aR)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-7-[(1S)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7R,9aR)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-7-[(1S)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is C[C@H](O)[C@H]1NC(=O)[C@H]2CN(Cc3cnn(-c4ccc(F)cc4)c3)CCN2C1=O.
What is the InChIKey of (7R,9aR)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-7-[(1S)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is ISJJATOKLKNXLR-JCURWCKSSA-N. The full InChI is InChI=1S/C19H22FN5O3/c1-12(26)17-19(28)24-7-6-23(11-16(24)18(27)22-17)9-13-8-21-25(10-13)15-4-2-14(20)3-5-15/h2-5,8,10,12,16-17,26H,6-7,9,11H2,1H3,(H,22,27)/t12-,16+,17+/m0/s1.
What are the key properties of (7R,9aR)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-7-[(1S)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7R,9aR)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-7-[(1S)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 387.42 g/mol, XLogP of -0.10, 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-(4-fluorophenyl)pyrazol-4-yl]methyl]-7-[(1S)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56852849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).