2-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(7-fluoro-1,3-benzothiazol-4-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetic acid

C31H29FN6O6S — CID 59204648

About 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(7-fluoro-1,3-benzothiazol-4-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetic acid

2-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(7-fluoro-1,3-benzothiazol-4-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetic acid (PubChem CID 59204648) has the molecular formula C31H29FN6O6S and a molecular weight of 632.67 g/mol. Its IUPAC name is 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(7-fluoro-1,3-benzothiazol-4-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(7-fluoro-1,3-benzothiazol-4-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetic acid
• PubChem CID: 59204648
• Molecular Formula: C31H29FN6O6S
• Molecular Weight: 632.67 g/mol
• Exact Mass: 632.19
• IUPAC Name: 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(7-fluoro-1,3-benzothiazol-4-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetic acid
• SMILES: O=C(O)CN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3ccc(F)c4scnc34)C[C@@H]2N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C31H29FN6O6S/c32-23-11-8-21(28-29(23)45-18-34-28)14-35-15-25-37(24(30(35)43)12-19-6-9-22(39)10-7-19)26(40)16-36(17-27(41)42)38(25)31(44)33-13-20-4-2-1-3-5-20/h1-11,18,24-25,39H,12-17H2,(H,33,44)(H,41,42)/t24-,25-/m0/s1
• InChIKey: NGWKKMOPALDXAD-DQEYMECFSA-N
• XLogP: 2.78
• TPSA: 146.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.67
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(7-fluoro-1,3-benzothiazol-4-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetic acid?

The IUPAC name of 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(7-fluoro-1,3-benzothiazol-4-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetic acid (CID 59204648) is 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(7-fluoro-1,3-benzothiazol-4-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetic acid.

What is the SMILES notation for 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(7-fluoro-1,3-benzothiazol-4-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetic acid?

The canonical SMILES for 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(7-fluoro-1,3-benzothiazol-4-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetic acid is O=C(O)CN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3ccc(F)c4scnc34)C[C@@H]2N1C(=O)NCc1ccccc1.

What is the InChIKey of 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(7-fluoro-1,3-benzothiazol-4-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetic acid?

The InChIKey is NGWKKMOPALDXAD-DQEYMECFSA-N. The full InChI is InChI=1S/C31H29FN6O6S/c32-23-11-8-21(28-29(23)45-18-34-28)14-35-15-25-37(24(30(35)43)12-19-6-9-22(39)10-7-19)26(40)16-36(17-27(41)42)38(25)31(44)33-13-20-4-2-1-3-5-20/h1-11,18,24-25,39H,12-17H2,(H,33,44)(H,41,42)/t24-,25-/m0/s1.

What are the key properties of 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(7-fluoro-1,3-benzothiazol-4-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetic acid?

2-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(7-fluoro-1,3-benzothiazol-4-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetic acid has a molecular weight of 632.67 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(7-fluoro-1,3-benzothiazol-4-yl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-2-yl]acetic acid is sourced from PubChem (CID 59204648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).