(6S,9aS)-8-[[1-(benzenesulfonyl)-2-(2-fluorophenyl)-3-methylindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C46H43FN6O6S — CID 59204777

About (6S,9aS)-8-[[1-(benzenesulfonyl)-2-(2-fluorophenyl)-3-methylindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-8-[[1-(benzenesulfonyl)-2-(2-fluorophenyl)-3-methylindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 59204777) has the molecular formula C46H43FN6O6S and a molecular weight of 826.95 g/mol. Its IUPAC name is (6S,9aS)-8-[[1-(benzenesulfonyl)-2-(2-fluorophenyl)-3-methylindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: (6S,9aS)-8-[[1-(benzenesulfonyl)-2-(2-fluorophenyl)-3-methylindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 59204777
• Molecular Formula: C46H43FN6O6S
• Molecular Weight: 826.95 g/mol
• Exact Mass: 826.29
• IUPAC Name: (6S,9aS)-8-[[1-(benzenesulfonyl)-2-(2-fluorophenyl)-3-methylindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C)c(-c5ccccc5F)n(S(=O)(=O)c5ccccc5)c34)C[C@@H]2N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C46H43FN6O6S/c1-3-25-50-30-42(55)51-40(26-32-21-23-35(54)24-22-32)45(56)49(29-41(51)52(50)46(57)48-27-33-13-6-4-7-14-33)28-34-15-12-19-37-31(2)43(38-18-10-11-20-39(38)47)53(44(34)37)60(58,59)36-16-8-5-9-17-36/h3-24,40-41,54H,1,25-30H2,2H3,(H,48,57)/t40-,41-/m0/s1
• InChIKey: JFZCGEITSXOCRA-YATWDLPUSA-N
• XLogP: 6.44
• TPSA: 135.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.95
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-8-[[1-(benzenesulfonyl)-2-(2-fluorophenyl)-3-methylindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The IUPAC name of (6S,9aS)-8-[[1-(benzenesulfonyl)-2-(2-fluorophenyl)-3-methylindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 59204777) is (6S,9aS)-8-[[1-(benzenesulfonyl)-2-(2-fluorophenyl)-3-methylindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

What is the SMILES notation for (6S,9aS)-8-[[1-(benzenesulfonyl)-2-(2-fluorophenyl)-3-methylindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The canonical SMILES for (6S,9aS)-8-[[1-(benzenesulfonyl)-2-(2-fluorophenyl)-3-methylindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C)c(-c5ccccc5F)n(S(=O)(=O)c5ccccc5)c34)C[C@@H]2N1C(=O)NCc1ccccc1.

What is the InChIKey of (6S,9aS)-8-[[1-(benzenesulfonyl)-2-(2-fluorophenyl)-3-methylindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The InChIKey is JFZCGEITSXOCRA-YATWDLPUSA-N. The full InChI is InChI=1S/C46H43FN6O6S/c1-3-25-50-30-42(55)51-40(26-32-21-23-35(54)24-22-32)45(56)49(29-41(51)52(50)46(57)48-27-33-13-6-4-7-14-33)28-34-15-12-19-37-31(2)43(38-18-10-11-20-39(38)47)53(44(34)37)60(58,59)36-16-8-5-9-17-36/h3-24,40-41,54H,1,25-30H2,2H3,(H,48,57)/t40-,41-/m0/s1.

What are the key properties of (6S,9aS)-8-[[1-(benzenesulfonyl)-2-(2-fluorophenyl)-3-methylindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

(6S,9aS)-8-[[1-(benzenesulfonyl)-2-(2-fluorophenyl)-3-methylindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 826.95 g/mol, XLogP of 6.44, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-8-[[1-(benzenesulfonyl)-2-(2-fluorophenyl)-3-methylindol-7-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 59204777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).