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

C24H24FN5O2 — CID 56853207

IUPAC(7S,9aR)-7-benzyl-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3cnn(-c4cccc(F)c4)c3)C[C@H]12
InChIInChI=1S/C24H24FN5O2/c25-19-7-4-8-20(12-19)30-15-18(13-26-30)14-28-9-10-29-22(16-28)23(31)27-21(24(29)32)11-17-5-2-1-3-6-17/h1-8,12-13,15,21-22H,9-11,14,16H2,(H,27,31)/t21-,22+/m0/s1
InChIKeyAFFRPPNARNOYTD-FCHUYYIVSA-N
MW433.49 g/mol
LogP1.77
Rot. Bonds5

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

(7S,9aR)-7-benzyl-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56853207) has the molecular formula C24H24FN5O2 and a molecular weight of 433.49 g/mol. Its IUPAC name is (7S,9aR)-7-benzyl-2-[[1-(3-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-benzyl-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56853207
Molecular FormulaC24H24FN5O2
Molecular Weight433.49 g/mol
Exact Mass433.19
IUPAC Name(7S,9aR)-7-benzyl-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3cnn(-c4cccc(F)c4)c3)C[C@H]12
InChIInChI=1S/C24H24FN5O2/c25-19-7-4-8-20(12-19)30-15-18(13-26-30)14-28-9-10-29-22(16-28)23(31)27-21(24(29)32)11-17-5-2-1-3-6-17/h1-8,12-13,15,21-22H,9-11,14,16H2,(H,27,31)/t21-,22+/m0/s1
InChIKeyAFFRPPNARNOYTD-FCHUYYIVSA-N
XLogP1.77
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-7-benzyl-2-[[1-(3-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-benzyl-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 56853207) is (7S,9aR)-7-benzyl-2-[[1-(3-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-benzyl-2-[[1-(3-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-benzyl-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3cnn(-c4cccc(F)c4)c3)C[C@H]12.
What is the InChIKey of (7S,9aR)-7-benzyl-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is AFFRPPNARNOYTD-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H24FN5O2/c25-19-7-4-8-20(12-19)30-15-18(13-26-30)14-28-9-10-29-22(16-28)23(31)27-21(24(29)32)11-17-5-2-1-3-6-17/h1-8,12-13,15,21-22H,9-11,14,16H2,(H,27,31)/t21-,22+/m0/s1.
What are the key properties of (7S,9aR)-7-benzyl-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-7-benzyl-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 433.49 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-7-benzyl-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56853207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).