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

C15H18FN3O5S — CID 56852350

IUPAC(7S,9aR)-2-(2-fluorophenyl)sulfonyl-7-[(1R)-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(S(=O)(=O)c3ccccc3F)CCN2C1=O
InChIInChI=1S/C15H18FN3O5S/c1-9(20)13-15(22)19-7-6-18(8-11(19)14(21)17-13)25(23,24)12-5-3-2-4-10(12)16/h2-5,9,11,13,20H,6-8H2,1H3,(H,17,21)/t9-,11-,13+/m1/s1
InChIKeyGVUCRZJDWGPWQK-XWIASGKRSA-N
MW371.39 g/mol
LogP-1.09
Rot. Bonds3

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

(7S,9aR)-2-(2-fluorophenyl)sulfonyl-7-[(1R)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56852350) has the molecular formula C15H18FN3O5S and a molecular weight of 371.39 g/mol. Its IUPAC name is (7S,9aR)-2-(2-fluorophenyl)sulfonyl-7-[(1R)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-2-(2-fluorophenyl)sulfonyl-7-[(1R)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56852350
Molecular FormulaC15H18FN3O5S
Molecular Weight371.39 g/mol
Exact Mass371.10
IUPAC Name(7S,9aR)-2-(2-fluorophenyl)sulfonyl-7-[(1R)-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(S(=O)(=O)c3ccccc3F)CCN2C1=O
InChIInChI=1S/C15H18FN3O5S/c1-9(20)13-15(22)19-7-6-18(8-11(19)14(21)17-13)25(23,24)12-5-3-2-4-10(12)16/h2-5,9,11,13,20H,6-8H2,1H3,(H,17,21)/t9-,11-,13+/m1/s1
InChIKeyGVUCRZJDWGPWQK-XWIASGKRSA-N
XLogP-1.09
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (7S,9aR)-2-(2-fluorophenyl)sulfonyl-7-[(1R)-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 (7S,9aR)-2-(2-fluorophenyl)sulfonyl-7-[(1R)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7S,9aR)-2-(2-fluorophenyl)sulfonyl-7-[(1R)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 56852350) is (7S,9aR)-2-(2-fluorophenyl)sulfonyl-7-[(1R)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-2-(2-fluorophenyl)sulfonyl-7-[(1R)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-2-(2-fluorophenyl)sulfonyl-7-[(1R)-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(S(=O)(=O)c3ccccc3F)CCN2C1=O.
What is the InChIKey of (7S,9aR)-2-(2-fluorophenyl)sulfonyl-7-[(1R)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is GVUCRZJDWGPWQK-XWIASGKRSA-N. The full InChI is InChI=1S/C15H18FN3O5S/c1-9(20)13-15(22)19-7-6-18(8-11(19)14(21)17-13)25(23,24)12-5-3-2-4-10(12)16/h2-5,9,11,13,20H,6-8H2,1H3,(H,17,21)/t9-,11-,13+/m1/s1.
What are the key properties of (7S,9aR)-2-(2-fluorophenyl)sulfonyl-7-[(1R)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-2-(2-fluorophenyl)sulfonyl-7-[(1R)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 371.39 g/mol, XLogP of -1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-2-(2-fluorophenyl)sulfonyl-7-[(1R)-1-hydroxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56852350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).