(7S,9aR)-2-[(2-fluoro-5-methylphenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C22H24FN3O3 — CID 56852138

IUPAC(7S,9aR)-2-[(2-fluoro-5-methylphenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCc1ccc(F)c(CN2CCN3C(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H]3C2)c1
InChIInChI=1S/C22H24FN3O3/c1-14-2-7-18(23)16(10-14)12-25-8-9-26-20(13-25)21(28)24-19(22(26)29)11-15-3-5-17(27)6-4-15/h2-7,10,19-20,27H,8-9,11-13H2,1H3,(H,24,28)/t19-,20+/m0/s1
InChIKeyBLSYEDALULFDNS-VQTJNVASSA-N
MW397.45 g/mol
LogP1.59
Rot. Bonds4

About (7S,9aR)-2-[(2-fluoro-5-methylphenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

(7S,9aR)-2-[(2-fluoro-5-methylphenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 56852138) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is (7S,9aR)-2-[(2-fluoro-5-methylphenyl)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-[(2-fluoro-5-methylphenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID56852138
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name(7S,9aR)-2-[(2-fluoro-5-methylphenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESCc1ccc(F)c(CN2CCN3C(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H]3C2)c1
InChIInChI=1S/C22H24FN3O3/c1-14-2-7-18(23)16(10-14)12-25-8-9-26-20(13-25)21(28)24-19(22(26)29)11-15-3-5-17(27)6-4-15/h2-7,10,19-20,27H,8-9,11-13H2,1H3,(H,24,28)/t19-,20+/m0/s1
InChIKeyBLSYEDALULFDNS-VQTJNVASSA-N
XLogP1.59
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (7S,9aR)-2-[(2-fluoro-5-methylphenyl)methyl]-7-[(4-hydroxyphenyl)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)-2-[(2-fluoro-5-methylphenyl)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-[(2-fluoro-5-methylphenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 56852138) is (7S,9aR)-2-[(2-fluoro-5-methylphenyl)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-[(2-fluoro-5-methylphenyl)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-[(2-fluoro-5-methylphenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is Cc1ccc(F)c(CN2CCN3C(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H]3C2)c1.
What is the InChIKey of (7S,9aR)-2-[(2-fluoro-5-methylphenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is BLSYEDALULFDNS-VQTJNVASSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-14-2-7-18(23)16(10-14)12-25-8-9-26-20(13-25)21(28)24-19(22(26)29)11-15-3-5-17(27)6-4-15/h2-7,10,19-20,27H,8-9,11-13H2,1H3,(H,24,28)/t19-,20+/m0/s1.
What are the key properties of (7S,9aR)-2-[(2-fluoro-5-methylphenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-2-[(2-fluoro-5-methylphenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 397.45 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-2-[(2-fluoro-5-methylphenyl)methyl]-7-[(4-hydroxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 56852138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).