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

C20H24FN5O2 — CID 56852039

IUPAC(7S,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCCC[C@@H]1NC(=O)[C@H]2CN(Cc3cnn(-c4cccc(F)c4)c3)CCN2C1=O
InChIInChI=1S/C20H24FN5O2/c1-2-4-17-20(28)25-8-7-24(13-18(25)19(27)23-17)11-14-10-22-26(12-14)16-6-3-5-15(21)9-16/h3,5-6,9-10,12,17-18H,2,4,7-8,11,13H2,1H3,(H,23,27)/t17-,18+/m0/s1
InChIKeyAUKZOSJIAGFQPU-ZWKOTPCHSA-N
MW385.44 g/mol
LogP1.32
Rot. Bonds5

About (7S,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-propyl-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-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56852039) has the molecular formula C20H24FN5O2 and a molecular weight of 385.44 g/mol. Its IUPAC name is (7S,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-propyl-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-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56852039
Molecular FormulaC20H24FN5O2
Molecular Weight385.44 g/mol
Exact Mass385.19
IUPAC Name(7S,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCCC[C@@H]1NC(=O)[C@H]2CN(Cc3cnn(-c4cccc(F)c4)c3)CCN2C1=O
InChIInChI=1S/C20H24FN5O2/c1-2-4-17-20(28)25-8-7-24(13-18(25)19(27)23-17)11-14-10-22-26(12-14)16-6-3-5-15(21)9-16/h3,5-6,9-10,12,17-18H,2,4,7-8,11,13H2,1H3,(H,23,27)/t17-,18+/m0/s1
InChIKeyAUKZOSJIAGFQPU-ZWKOTPCHSA-N
XLogP1.32
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (7S,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-propyl-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-propyl-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-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 56852039) is (7S,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-propyl-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-propyl-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-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is CCC[C@@H]1NC(=O)[C@H]2CN(Cc3cnn(-c4cccc(F)c4)c3)CCN2C1=O.
What is the InChIKey of (7S,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is AUKZOSJIAGFQPU-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H24FN5O2/c1-2-4-17-20(28)25-8-7-24(13-18(25)19(27)23-17)11-14-10-22-26(12-14)16-6-3-5-15(21)9-16/h3,5-6,9-10,12,17-18H,2,4,7-8,11,13H2,1H3,(H,23,27)/t17-,18+/m0/s1.
What are the key properties of (7S,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-propyl-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-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 385.44 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-propyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56852039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).