(Z)-[(6S,9aS)-8-(2,2-diphenylethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4-oxo-6-[3-(prop-2-enoxycarbonylamino)propyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-7-ylidene]methanolate

C37H42FN6O5- — CID 163823696

About (Z)-[(6S,9aS)-8-(2,2-diphenylethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4-oxo-6-[3-(prop-2-enoxycarbonylamino)propyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-7-ylidene]methanolate

(Z)-[(6S,9aS)-8-(2,2-diphenylethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4-oxo-6-[3-(prop-2-enoxycarbonylamino)propyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-7-ylidene]methanolate (PubChem CID 163823696) has the molecular formula C37H42FN6O5- and a molecular weight of 669.78 g/mol. Its IUPAC name is (Z)-[(6S,9aS)-8-(2,2-diphenylethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4-oxo-6-[3-(prop-2-enoxycarbonylamino)propyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-7-ylidene]methanolate.

Molecular Properties

• Compound Name: (Z)-[(6S,9aS)-8-(2,2-diphenylethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4-oxo-6-[3-(prop-2-enoxycarbonylamino)propyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-7-ylidene]methanolate
• PubChem CID: 163823696
• Molecular Formula: C37H42FN6O5-
• Molecular Weight: 669.78 g/mol
• Exact Mass: 669.32
• IUPAC Name: (Z)-[(6S,9aS)-8-(2,2-diphenylethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4-oxo-6-[3-(prop-2-enoxycarbonylamino)propyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-7-ylidene]methanolate
• SMILES: C=CCOC(=O)NCCC[C@H]1/C(=C/[O-])N(CC(c2ccccc2)c2ccccc2)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1
• InChI: InChI=1S/C37H43FN6O5/c1-3-21-49-37(48)39-20-10-15-32-33(26-45)42(23-31(28-11-6-4-7-12-28)29-13-8-5-9-14-29)24-34-43(32)35(46)25-41(2)44(34)36(47)40-22-27-16-18-30(38)19-17-27/h3-9,11-14,16-19,26,31-32,34,45H,1,10,15,20-25H2,2H3,(H,39,48)(H,40,47)/p-1/b33-26-/t32-,34-/m0/s1
• InChIKey: NXPKYOONVHLOMG-AJWZBIMJSA-M
• XLogP: 3.76
• TPSA: 120.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.78
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-[(6S,9aS)-8-(2,2-diphenylethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4-oxo-6-[3-(prop-2-enoxycarbonylamino)propyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-7-ylidene]methanolate?

The IUPAC name of (Z)-[(6S,9aS)-8-(2,2-diphenylethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4-oxo-6-[3-(prop-2-enoxycarbonylamino)propyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-7-ylidene]methanolate (CID 163823696) is (Z)-[(6S,9aS)-8-(2,2-diphenylethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4-oxo-6-[3-(prop-2-enoxycarbonylamino)propyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-7-ylidene]methanolate.

What is the SMILES notation for (Z)-[(6S,9aS)-8-(2,2-diphenylethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4-oxo-6-[3-(prop-2-enoxycarbonylamino)propyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-7-ylidene]methanolate?

The canonical SMILES for (Z)-[(6S,9aS)-8-(2,2-diphenylethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4-oxo-6-[3-(prop-2-enoxycarbonylamino)propyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-7-ylidene]methanolate is C=CCOC(=O)NCCC[C@H]1/C(=C/[O-])N(CC(c2ccccc2)c2ccccc2)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1.

What is the InChIKey of (Z)-[(6S,9aS)-8-(2,2-diphenylethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4-oxo-6-[3-(prop-2-enoxycarbonylamino)propyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-7-ylidene]methanolate?

The InChIKey is NXPKYOONVHLOMG-AJWZBIMJSA-M. The full InChI is InChI=1S/C37H43FN6O5/c1-3-21-49-37(48)39-20-10-15-32-33(26-45)42(23-31(28-11-6-4-7-12-28)29-13-8-5-9-14-29)24-34-43(32)35(46)25-41(2)44(34)36(47)40-22-27-16-18-30(38)19-17-27/h3-9,11-14,16-19,26,31-32,34,45H,1,10,15,20-25H2,2H3,(H,39,48)(H,40,47)/p-1/b33-26-/t32-,34-/m0/s1.

What are the key properties of (Z)-[(6S,9aS)-8-(2,2-diphenylethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4-oxo-6-[3-(prop-2-enoxycarbonylamino)propyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-7-ylidene]methanolate?

(Z)-[(6S,9aS)-8-(2,2-diphenylethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4-oxo-6-[3-(prop-2-enoxycarbonylamino)propyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-7-ylidene]methanolate has a molecular weight of 669.78 g/mol, XLogP of 3.76, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-[(6S,9aS)-8-(2,2-diphenylethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4-oxo-6-[3-(prop-2-enoxycarbonylamino)propyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-7-ylidene]methanolate is sourced from PubChem (CID 163823696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).