(7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C21H21F2N3O3 — CID 56858334

IUPAC(7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCN(Cc3ccc(F)c(F)c3)C[C@H]12
InChIInChI=1S/C21H21F2N3O3/c22-16-6-3-14(9-17(16)23)11-25-7-8-26-19(12-25)20(28)24-18(21(26)29)10-13-1-4-15(27)5-2-13/h1-6,9,18-19,27H,7-8,10-12H2,(H,24,28)/t18-,19+/m0/s1
InChIKeyAOVWECUYPOMNSS-RBUKOAKNSA-N
MW401.41 g/mol
LogP1.42
Rot. Bonds4

About (7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

(7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56858334) has the molecular formula C21H21F2N3O3 and a molecular weight of 401.41 g/mol. Its IUPAC name is (7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56858334
Molecular FormulaC21H21F2N3O3
Molecular Weight401.41 g/mol
Exact Mass401.16
IUPAC Name(7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCN(Cc3ccc(F)c(F)c3)C[C@H]12
InChIInChI=1S/C21H21F2N3O3/c22-16-6-3-14(9-17(16)23)11-25-7-8-26-19(12-25)20(28)24-18(21(26)29)10-13-1-4-15(27)5-2-13/h1-6,9,18-19,27H,7-8,10-12H2,(H,24,28)/t18-,19+/m0/s1
InChIKeyAOVWECUYPOMNSS-RBUKOAKNSA-N
XLogP1.42
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 56858334) is (7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCN(Cc3ccc(F)c(F)c3)C[C@H]12.
What is the InChIKey of (7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is AOVWECUYPOMNSS-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H21F2N3O3/c22-16-6-3-14(9-17(16)23)11-25-7-8-26-19(12-25)20(28)24-18(21(26)29)10-13-1-4-15(27)5-2-13/h1-6,9,18-19,27H,7-8,10-12H2,(H,24,28)/t18-,19+/m0/s1.
What are the key properties of (7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 401.41 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56858334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).