(6S,9aS)-N-benzyl-8-[[6-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-6-[(2-fluoro-4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C40H49F2N9O4 — CID 118162524

About (6S,9aS)-N-benzyl-8-[[6-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-6-[(2-fluoro-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)-N-benzyl-8-[[6-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-6-[(2-fluoro-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 118162524) has the molecular formula C40H49F2N9O4 and a molecular weight of 757.89 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-8-[[6-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-6-[(2-fluoro-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)-N-benzyl-8-[[6-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-6-[(2-fluoro-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: 118162524
• Molecular Formula: C40H49F2N9O4
• Molecular Weight: 757.89 g/mol
• Exact Mass: 757.39
• IUPAC Name: (6S,9aS)-N-benzyl-8-[[6-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-6-[(2-fluoro-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)cc3F)C(=O)N(Cc3ccc(F)c(N4CC(N5CCC(N(C)C)CC5)C4)n3)C[C@@H]2N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C40H49F2N9O4/c1-4-16-49-26-37(53)50-35(19-28-10-12-32(52)20-34(28)42)39(54)48(25-36(50)51(49)40(55)43-21-27-8-6-5-7-9-27)22-29-11-13-33(41)38(44-29)47-23-31(24-47)46-17-14-30(15-18-46)45(2)3/h4-13,20,30-31,35-36,52H,1,14-19,21-26H2,2-3H3,(H,43,55)/t35-,36-/m0/s1
• InChIKey: KFBUUWQCWPHHAA-ZPGRZCPFSA-N
• XLogP: 3.02
• TPSA: 119.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	757.89
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-8-[[6-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-6-[(2-fluoro-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)-N-benzyl-8-[[6-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-6-[(2-fluoro-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 118162524) is (6S,9aS)-N-benzyl-8-[[6-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-6-[(2-fluoro-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)-N-benzyl-8-[[6-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-6-[(2-fluoro-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)-N-benzyl-8-[[6-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-6-[(2-fluoro-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)cc3F)C(=O)N(Cc3ccc(F)c(N4CC(N5CCC(N(C)C)CC5)C4)n3)C[C@@H]2N1C(=O)NCc1ccccc1.

What is the InChIKey of (6S,9aS)-N-benzyl-8-[[6-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-6-[(2-fluoro-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 KFBUUWQCWPHHAA-ZPGRZCPFSA-N. The full InChI is InChI=1S/C40H49F2N9O4/c1-4-16-49-26-37(53)50-35(19-28-10-12-32(52)20-34(28)42)39(54)48(25-36(50)51(49)40(55)43-21-27-8-6-5-7-9-27)22-29-11-13-33(41)38(44-29)47-23-31(24-47)46-17-14-30(15-18-46)45(2)3/h4-13,20,30-31,35-36,52H,1,14-19,21-26H2,2-3H3,(H,43,55)/t35-,36-/m0/s1.

What are the key properties of (6S,9aS)-N-benzyl-8-[[6-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-6-[(2-fluoro-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)-N-benzyl-8-[[6-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-6-[(2-fluoro-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 757.89 g/mol, XLogP of 3.02, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-N-benzyl-8-[[6-[3-[4-(dimethylamino)piperidin-1-yl]azetidin-1-yl]-5-fluoro-2-pyridinyl]methyl]-6-[(2-fluoro-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 118162524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).