methyl (2S)-2-[(4aS)-2-[4-[[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-(2-methoxy-2-oxoethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-6-yl]sulfonyl]-2-(trifluoromethyl)phenyl]-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoate

C61H56Cl2F8N6O8S2 — CID 155021373

About methyl (2S)-2-[(4aS)-2-[4-[[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-(2-methoxy-2-oxoethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-6-yl]sulfonyl]-2-(trifluoromethyl)phenyl]-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoate

methyl (2S)-2-[(4aS)-2-[4-[[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-(2-methoxy-2-oxoethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-6-yl]sulfonyl]-2-(trifluoromethyl)phenyl]-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoate (PubChem CID 155021373) has the molecular formula C61H56Cl2F8N6O8S2 and a molecular weight of 1288.18 g/mol. Its IUPAC name is methyl (2S)-2-[(4aS)-2-[4-[[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-(2-methoxy-2-oxoethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-6-yl]sulfonyl]-2-(trifluoromethyl)phenyl]-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(4aS)-2-[4-[[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-(2-methoxy-2-oxoethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-6-yl]sulfonyl]-2-(trifluoromethyl)phenyl]-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoate
• PubChem CID: 155021373
• Molecular Formula: C61H56Cl2F8N6O8S2
• Molecular Weight: 1288.18 g/mol
• Exact Mass: 1286.29
• IUPAC Name: methyl (2S)-2-[(4aS)-2-[4-[[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-(2-methoxy-2-oxoethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-6-yl]sulfonyl]-2-(trifluoromethyl)phenyl]-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoate
• SMILES: COC(=O)CN1CCN2c3ccc(/C=C(\C)c4c(F)cccc4Cl)cc3N(S(=O)(=O)c3ccc(C4CN5c6ccc(/C=C(\C)c7c(F)cccc7Cl)cc6N(S(=O)(=O)c6cccc(C(F)(F)F)c6)C[C@@H]5CN4[C@@H](C)C(=O)OC)c(C(F)(F)F)c3)C[C@@H]2C1
• InChI: InChI=1S/C61H56Cl2F8N6O8S2/c1-35(57-47(62)11-7-13-49(57)64)23-38-15-19-51-53(25-38)76(31-41-29-72(21-22-73(41)51)34-56(78)84-4)87(82,83)44-17-18-45(46(28-44)61(69,70)71)55-33-75-42(30-74(55)37(3)59(79)85-5)32-77(86(80,81)43-10-6-9-40(27-43)60(66,67)68)54-26-39(16-20-52(54)75)24-36(2)58-48(63)12-8-14-50(58)65/h6-20,23-28,37,41-42,55H,21-22,29-34H2,1-5H3/b35-23+,36-24+/t37-,41-,42-,55?/m0/s1
• InChIKey: KTCQEGFTYQXRCB-RERCCRRBSA-N
• XLogP: 12.31
• TPSA: 140.32 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1288.18
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4aS)-2-[4-[[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-(2-methoxy-2-oxoethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-6-yl]sulfonyl]-2-(trifluoromethyl)phenyl]-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoate?

The IUPAC name of methyl (2S)-2-[(4aS)-2-[4-[[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-(2-methoxy-2-oxoethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-6-yl]sulfonyl]-2-(trifluoromethyl)phenyl]-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoate (CID 155021373) is methyl (2S)-2-[(4aS)-2-[4-[[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-(2-methoxy-2-oxoethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-6-yl]sulfonyl]-2-(trifluoromethyl)phenyl]-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoate.

What is the SMILES notation for methyl (2S)-2-[(4aS)-2-[4-[[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-(2-methoxy-2-oxoethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-6-yl]sulfonyl]-2-(trifluoromethyl)phenyl]-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoate?

The canonical SMILES for methyl (2S)-2-[(4aS)-2-[4-[[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-(2-methoxy-2-oxoethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-6-yl]sulfonyl]-2-(trifluoromethyl)phenyl]-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoate is COC(=O)CN1CCN2c3ccc(/C=C(\C)c4c(F)cccc4Cl)cc3N(S(=O)(=O)c3ccc(C4CN5c6ccc(/C=C(\C)c7c(F)cccc7Cl)cc6N(S(=O)(=O)c6cccc(C(F)(F)F)c6)C[C@@H]5CN4[C@@H](C)C(=O)OC)c(C(F)(F)F)c3)C[C@@H]2C1.

What is the InChIKey of methyl (2S)-2-[(4aS)-2-[4-[[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-(2-methoxy-2-oxoethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-6-yl]sulfonyl]-2-(trifluoromethyl)phenyl]-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoate?

The InChIKey is KTCQEGFTYQXRCB-RERCCRRBSA-N. The full InChI is InChI=1S/C61H56Cl2F8N6O8S2/c1-35(57-47(62)11-7-13-49(57)64)23-38-15-19-51-53(25-38)76(31-41-29-72(21-22-73(41)51)34-56(78)84-4)87(82,83)44-17-18-45(46(28-44)61(69,70)71)55-33-75-42(30-74(55)37(3)59(79)85-5)32-77(86(80,81)43-10-6-9-40(27-43)60(66,67)68)54-26-39(16-20-52(54)75)24-36(2)58-48(63)12-8-14-50(58)65/h6-20,23-28,37,41-42,55H,21-22,29-34H2,1-5H3/b35-23+,36-24+/t37-,41-,42-,55?/m0/s1.

What are the key properties of methyl (2S)-2-[(4aS)-2-[4-[[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-(2-methoxy-2-oxoethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-6-yl]sulfonyl]-2-(trifluoromethyl)phenyl]-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoate?

methyl (2S)-2-[(4aS)-2-[4-[[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-(2-methoxy-2-oxoethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-6-yl]sulfonyl]-2-(trifluoromethyl)phenyl]-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoate has a molecular weight of 1288.18 g/mol, XLogP of 12.31, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(4aS)-2-[4-[[(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3-(2-methoxy-2-oxoethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-6-yl]sulfonyl]-2-(trifluoromethyl)phenyl]-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propanoate is sourced from PubChem (CID 155021373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).