(6S,9aS)-8-[(3-fluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-(3-phenylpropanoyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione

C30H31FN4O4 — CID 58477623

IUPAC(6S,9aS)-8-[(3-fluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-(3-phenylpropanoyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
SMILESCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc(F)c3)C[C@@H]2N1C(=O)CCc1ccccc1
InChIInChI=1S/C30H31FN4O4/c1-32-20-29(38)34-26(17-22-10-13-25(36)14-11-22)30(39)33(18-23-8-5-9-24(31)16-23)19-27(34)35(32)28(37)15-12-21-6-3-2-4-7-21/h2-11,13-14,16,26-27,36H,12,15,17-20H2,1H3/t26-,27-/m0/s1
InChIKeySTLKSHSXCCJDLB-SVBPBHIXSA-N
MW530.60 g/mol
LogP2.96
Rot. Bonds7

About (6S,9aS)-8-[(3-fluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-(3-phenylpropanoyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione

(6S,9aS)-8-[(3-fluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-(3-phenylpropanoyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione (PubChem CID 58477623) has the molecular formula C30H31FN4O4 and a molecular weight of 530.60 g/mol. Its IUPAC name is (6S,9aS)-8-[(3-fluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-(3-phenylpropanoyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione.

Molecular Properties

Compound Name(6S,9aS)-8-[(3-fluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-(3-phenylpropanoyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
PubChem CID58477623
Molecular FormulaC30H31FN4O4
Molecular Weight530.60 g/mol
Exact Mass530.23
IUPAC Name(6S,9aS)-8-[(3-fluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-(3-phenylpropanoyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
SMILESCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc(F)c3)C[C@@H]2N1C(=O)CCc1ccccc1
InChIInChI=1S/C30H31FN4O4/c1-32-20-29(38)34-26(17-22-10-13-25(36)14-11-22)30(39)33(18-23-8-5-9-24(31)16-23)19-27(34)35(32)28(37)15-12-21-6-3-2-4-7-21/h2-11,13-14,16,26-27,36H,12,15,17-20H2,1H3/t26-,27-/m0/s1
InChIKeySTLKSHSXCCJDLB-SVBPBHIXSA-N
XLogP2.96
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-(3-phenylpropanoyl)-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
CID 58477617
(6S)-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-[(1-methylimidazol-2-yl)methyl]-1-(3-phenylpropanoyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
CID 159176306
(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-(3-phenylpropanoyl)-8-[[2-(trifluoromethoxy)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
CID 58477633
1-[(5S,8aS)-7-[(3-fluorophenyl)methyl]-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-methylurea
CID 70993163
3-[3-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]phenyl]benzoic acid
CID 159971657
(6S)-N-benzyl-8-[[2-(dimethylamino)-4-fluorophenyl]methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 71095830
(6S,9aR)-N-benzyl-8-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 11614126
3-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-benzylbenzamide
CID 157288827
(6S)-6-[(4-hydroxyphenyl)methyl]-2-methyl-8-(naphthalen-1-ylmethyl)-1-[(3S)-3-phenylbutanoyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
CID 159233110
(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[(2-methylsulfanylphenyl)methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
CID 147855768
3-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-(2-hydroxyethyl)benzamide
CID 160744710
(6S,9aS)-N-benzyl-8-[(4-fluoronaphthalen-1-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889500

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-8-[(3-fluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-(3-phenylpropanoyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione?
The IUPAC name of (6S,9aS)-8-[(3-fluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-(3-phenylpropanoyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione (CID 58477623) is (6S,9aS)-8-[(3-fluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-(3-phenylpropanoyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione.
What is the SMILES notation for (6S,9aS)-8-[(3-fluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-(3-phenylpropanoyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione?
The canonical SMILES for (6S,9aS)-8-[(3-fluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-(3-phenylpropanoyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione is CN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc(F)c3)C[C@@H]2N1C(=O)CCc1ccccc1.
What is the InChIKey of (6S,9aS)-8-[(3-fluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-(3-phenylpropanoyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione?
The InChIKey is STLKSHSXCCJDLB-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H31FN4O4/c1-32-20-29(38)34-26(17-22-10-13-25(36)14-11-22)30(39)33(18-23-8-5-9-24(31)16-23)19-27(34)35(32)28(37)15-12-21-6-3-2-4-7-21/h2-11,13-14,16,26-27,36H,12,15,17-20H2,1H3/t26-,27-/m0/s1.
What are the key properties of (6S,9aS)-8-[(3-fluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-(3-phenylpropanoyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione?
(6S,9aS)-8-[(3-fluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-(3-phenylpropanoyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione has a molecular weight of 530.60 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-8-[(3-fluorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-1-(3-phenylpropanoyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione is sourced from PubChem (CID 58477623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).