(6S,9aS)-N-benzyl-8-[(1R)-1-[4-fluoro-3-[methyl(propan-2-yl)amino]phenyl]ethyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C34H41FN6O4 — CID 58887846

About (6S,9aS)-N-benzyl-8-[(1R)-1-[4-fluoro-3-[methyl(propan-2-yl)amino]phenyl]ethyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-N-benzyl-8-[(1R)-1-[4-fluoro-3-[methyl(propan-2-yl)amino]phenyl]ethyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 58887846) has the molecular formula C34H41FN6O4 and a molecular weight of 616.74 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-8-[(1R)-1-[4-fluoro-3-[methyl(propan-2-yl)amino]phenyl]ethyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: (6S,9aS)-N-benzyl-8-[(1R)-1-[4-fluoro-3-[methyl(propan-2-yl)amino]phenyl]ethyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 58887846
• Molecular Formula: C34H41FN6O4
• Molecular Weight: 616.74 g/mol
• Exact Mass: 616.32
• IUPAC Name: (6S,9aS)-N-benzyl-8-[(1R)-1-[4-fluoro-3-[methyl(propan-2-yl)amino]phenyl]ethyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: CC(C)N(C)c1cc([C@@H](C)N2C[C@H]3N(C(=O)CN(C)N3C(=O)NCc3ccccc3)[C@@H](Cc3ccc(O)cc3)C2=O)ccc1F
• InChI: InChI=1S/C34H41FN6O4/c1-22(2)38(5)29-18-26(13-16-28(29)35)23(3)39-20-31-40(30(33(39)44)17-24-11-14-27(42)15-12-24)32(43)21-37(4)41(31)34(45)36-19-25-9-7-6-8-10-25/h6-16,18,22-23,30-31,42H,17,19-21H2,1-5H3,(H,36,45)/t23-,30+,31+/m1/s1
• InChIKey: HVUCNEGNPIHJRP-VBDKILDKSA-N
• XLogP: 4.12
• TPSA: 99.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.74
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-8-[(1R)-1-[4-fluoro-3-[methyl(propan-2-yl)amino]phenyl]ethyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The IUPAC name of (6S,9aS)-N-benzyl-8-[(1R)-1-[4-fluoro-3-[methyl(propan-2-yl)amino]phenyl]ethyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 58887846) is (6S,9aS)-N-benzyl-8-[(1R)-1-[4-fluoro-3-[methyl(propan-2-yl)amino]phenyl]ethyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-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-[(1R)-1-[4-fluoro-3-[methyl(propan-2-yl)amino]phenyl]ethyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The canonical SMILES for (6S,9aS)-N-benzyl-8-[(1R)-1-[4-fluoro-3-[methyl(propan-2-yl)amino]phenyl]ethyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is CC(C)N(C)c1cc([C@@H](C)N2C[C@H]3N(C(=O)CN(C)N3C(=O)NCc3ccccc3)[C@@H](Cc3ccc(O)cc3)C2=O)ccc1F.

What is the InChIKey of (6S,9aS)-N-benzyl-8-[(1R)-1-[4-fluoro-3-[methyl(propan-2-yl)amino]phenyl]ethyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The InChIKey is HVUCNEGNPIHJRP-VBDKILDKSA-N. The full InChI is InChI=1S/C34H41FN6O4/c1-22(2)38(5)29-18-26(13-16-28(29)35)23(3)39-20-31-40(30(33(39)44)17-24-11-14-27(42)15-12-24)32(43)21-37(4)41(31)34(45)36-19-25-9-7-6-8-10-25/h6-16,18,22-23,30-31,42H,17,19-21H2,1-5H3,(H,36,45)/t23-,30+,31+/m1/s1.

What are the key properties of (6S,9aS)-N-benzyl-8-[(1R)-1-[4-fluoro-3-[methyl(propan-2-yl)amino]phenyl]ethyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

(6S,9aS)-N-benzyl-8-[(1R)-1-[4-fluoro-3-[methyl(propan-2-yl)amino]phenyl]ethyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 616.74 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-N-benzyl-8-[(1R)-1-[4-fluoro-3-[methyl(propan-2-yl)amino]phenyl]ethyl]-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 58887846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).