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

C21H27FN6O2 — CID 56851952

IUPAC(7S,9aR)-7-(4-aminobutyl)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESNCCCC[C@@H]1NC(=O)[C@H]2CN(Cc3cnn(-c4ccc(F)cc4)c3)CCN2C1=O
InChIInChI=1S/C21H27FN6O2/c22-16-4-6-17(7-5-16)28-13-15(11-24-28)12-26-9-10-27-19(14-26)20(29)25-18(21(27)30)3-1-2-8-23/h4-7,11,13,18-19H,1-3,8-10,12,14,23H2,(H,25,29)/t18-,19+/m0/s1
InChIKeyQDMAKWPNNQDVAQ-RBUKOAKNSA-N
MW414.49 g/mol
LogP0.65
Rot. Bonds7

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

(7S,9aR)-7-(4-aminobutyl)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56851952) has the molecular formula C21H27FN6O2 and a molecular weight of 414.49 g/mol. Its IUPAC name is (7S,9aR)-7-(4-aminobutyl)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-7-(4-aminobutyl)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56851952
Molecular FormulaC21H27FN6O2
Molecular Weight414.49 g/mol
Exact Mass414.22
IUPAC Name(7S,9aR)-7-(4-aminobutyl)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESNCCCC[C@@H]1NC(=O)[C@H]2CN(Cc3cnn(-c4ccc(F)cc4)c3)CCN2C1=O
InChIInChI=1S/C21H27FN6O2/c22-16-4-6-17(7-5-16)28-13-15(11-24-28)12-26-9-10-27-19(14-26)20(29)25-18(21(27)30)3-1-2-8-23/h4-7,11,13,18-19H,1-3,8-10,12,14,23H2,(H,25,29)/t18-,19+/m0/s1
InChIKeyQDMAKWPNNQDVAQ-RBUKOAKNSA-N
XLogP0.65
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (7S,9aR)-7-(4-aminobutyl)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]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 (7S,9aR)-7-(4-aminobutyl)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7S,9aR)-7-(4-aminobutyl)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 56851952) is (7S,9aR)-7-(4-aminobutyl)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-7-(4-aminobutyl)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-7-(4-aminobutyl)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is NCCCC[C@@H]1NC(=O)[C@H]2CN(Cc3cnn(-c4ccc(F)cc4)c3)CCN2C1=O.
What is the InChIKey of (7S,9aR)-7-(4-aminobutyl)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is QDMAKWPNNQDVAQ-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H27FN6O2/c22-16-4-6-17(7-5-16)28-13-15(11-24-28)12-26-9-10-27-19(14-26)20(29)25-18(21(27)30)3-1-2-8-23/h4-7,11,13,18-19H,1-3,8-10,12,14,23H2,(H,25,29)/t18-,19+/m0/s1.
What are the key properties of (7S,9aR)-7-(4-aminobutyl)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-7-(4-aminobutyl)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 414.49 g/mol, XLogP of 0.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-7-(4-aminobutyl)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56851952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).