(6S,9aS)-N-benzyl-8-[[6-[3-[(4S)-5-(dimethylamino)-2-azabicyclo[2.2.1]heptan-2-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

C41H49F2N9O4 — CID 118176519

About (6S,9aS)-N-benzyl-8-[[6-[3-[(4S)-5-(dimethylamino)-2-azabicyclo[2.2.1]heptan-2-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-[(4S)-5-(dimethylamino)-2-azabicyclo[2.2.1]heptan-2-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 118176519) has the molecular formula C41H49F2N9O4 and a molecular weight of 769.90 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-8-[[6-[3-[(4S)-5-(dimethylamino)-2-azabicyclo[2.2.1]heptan-2-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-[(4S)-5-(dimethylamino)-2-azabicyclo[2.2.1]heptan-2-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: 118176519
• Molecular Formula: C41H49F2N9O4
• Molecular Weight: 769.90 g/mol
• Exact Mass: 769.39
• IUPAC Name: (6S,9aS)-N-benzyl-8-[[6-[3-[(4S)-5-(dimethylamino)-2-azabicyclo[2.2.1]heptan-2-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(N5C[C@@H]6CC5CC6N(C)C)C4)n3)C[C@@H]2N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C41H49F2N9O4/c1-4-14-49-25-38(54)51-36(16-27-10-12-32(53)18-34(27)43)40(55)48(24-37(51)52(49)41(56)44-19-26-8-6-5-7-9-26)21-29-11-13-33(42)39(45-29)47-22-31(23-47)50-20-28-15-30(50)17-35(28)46(2)3/h4-13,18,28,30-31,35-37,53H,1,14-17,19-25H2,2-3H3,(H,44,56)/t28-,30?,35?,36-,37-/m0/s1
• InChIKey: YWPIFHJONRKRGZ-DPCHGQERSA-N
• XLogP: 3.02
• TPSA: 119.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	769.90
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-[(4S)-5-(dimethylamino)-2-azabicyclo[2.2.1]heptan-2-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-[(4S)-5-(dimethylamino)-2-azabicyclo[2.2.1]heptan-2-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 118176519) is (6S,9aS)-N-benzyl-8-[[6-[3-[(4S)-5-(dimethylamino)-2-azabicyclo[2.2.1]heptan-2-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-[(4S)-5-(dimethylamino)-2-azabicyclo[2.2.1]heptan-2-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-[(4S)-5-(dimethylamino)-2-azabicyclo[2.2.1]heptan-2-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(N5C[C@@H]6CC5CC6N(C)C)C4)n3)C[C@@H]2N1C(=O)NCc1ccccc1.

What is the InChIKey of (6S,9aS)-N-benzyl-8-[[6-[3-[(4S)-5-(dimethylamino)-2-azabicyclo[2.2.1]heptan-2-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 YWPIFHJONRKRGZ-DPCHGQERSA-N. The full InChI is InChI=1S/C41H49F2N9O4/c1-4-14-49-25-38(54)51-36(16-27-10-12-32(53)18-34(27)43)40(55)48(24-37(51)52(49)41(56)44-19-26-8-6-5-7-9-26)21-29-11-13-33(42)39(45-29)47-22-31(23-47)50-20-28-15-30(50)17-35(28)46(2)3/h4-13,18,28,30-31,35-37,53H,1,14-17,19-25H2,2-3H3,(H,44,56)/t28-,30?,35?,36-,37-/m0/s1.

What are the key properties of (6S,9aS)-N-benzyl-8-[[6-[3-[(4S)-5-(dimethylamino)-2-azabicyclo[2.2.1]heptan-2-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-[(4S)-5-(dimethylamino)-2-azabicyclo[2.2.1]heptan-2-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 769.90 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-[(4S)-5-(dimethylamino)-2-azabicyclo[2.2.1]heptan-2-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 118176519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).