(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
C33H32FN5O4 — CID 58889500
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(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
SMILESCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3ccc(F)c4ccccc34)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C33H32FN5O4/c1-36-21-31(41)38-29(17-22-11-14-25(40)15-12-22)32(42)37(19-24-13-16-28(34)27-10-6-5-9-26(24)27)20-30(38)39(36)33(43)35-18-23-7-3-2-4-8-23/h2-16,29-30,40H,17-21H2,1H3,(H,35,43)/t29-,30-/m0/s1
InChIKeyWBQWZNSPTDYAOV-KYJUHHDHSA-N
MW581.65 g/mol
LogP3.86
Rot. Bonds6
About (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
(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 (PubChem CID 58889500) has the molecular formula C33H32FN5O4 and a molecular weight of 581.65 g/mol. Its IUPAC name is (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.
Molecular Properties
| Compound Name | (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 |
|---|---|
| PubChem CID | 58889500 |
| Molecular Formula | C33H32FN5O4 |
| Molecular Weight | 581.65 g/mol |
| Exact Mass | 581.24 |
| IUPAC Name | (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 |
| SMILES | CN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3ccc(F)c4ccccc34)C[C@@H]2N1C(=O)NCc1ccccc1 |
| InChI | InChI=1S/C33H32FN5O4/c1-36-21-31(41)38-29(17-22-11-14-25(40)15-12-22)32(42)37(19-24-13-16-28(34)27-10-6-5-9-26(24)27)20-30(38)39(36)33(43)35-18-23-7-3-2-4-8-23/h2-16,29-30,40H,17-21H2,1H3,(H,35,43)/t29-,30-/m0/s1 |
| InChIKey | WBQWZNSPTDYAOV-KYJUHHDHSA-N |
| XLogP | 3.86 |
| TPSA | 96.43 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 43 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 581.65 |
| LogP ≤ 5 | 3.86 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Frequently Asked Questions
What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3ccc(F)c4ccccc34)C[C@@H]2N1C(=O)NCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is WBQWZNSPTDYAOV-KYJUHHDHSA-N. The full InChI is InChI=1S/C33H32FN5O4/c1-36-21-31(41)38-29(17-22-11-14-25(40)15-12-22)32(42)37(19-24-13-16-28(34)27-10-6-5-9-26(24)27)20-30(38)39(36)33(43)35-18-23-7-3-2-4-8-23/h2-16,29-30,40H,17-21H2,1H3,(H,35,43)/t29-,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 581.65 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58889500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 58889500 — identifiers, structure, computed properties (public domain)
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