2-[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]propane-1,3-diol

C30H30ClF4N3O4S — CID 175495608

About 2-[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]propane-1,3-diol

2-[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]propane-1,3-diol (PubChem CID 175495608) has the molecular formula C30H30ClF4N3O4S and a molecular weight of 640.10 g/mol. Its IUPAC name is 2-[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]propane-1,3-diol.

Molecular Properties

• Compound Name: 2-[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]propane-1,3-diol
• PubChem CID: 175495608
• Molecular Formula: C30H30ClF4N3O4S
• Molecular Weight: 640.10 g/mol
• Exact Mass: 639.16
• IUPAC Name: 2-[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]propane-1,3-diol
• SMILES: C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC1CN(C(CO)CO)CCN21)c1c(F)cccc1Cl
• InChI: InChI=1S/C30H30ClF4N3O4S/c1-19(29-25(31)6-3-7-26(29)32)12-20-8-9-27-28(13-20)38(16-22-15-36(10-11-37(22)27)23(17-39)18-40)43(41,42)24-5-2-4-21(14-24)30(33,34)35/h2-9,12-14,22-23,39-40H,10-11,15-18H2,1H3/b19-12+
• InChIKey: UJDYHBVDACJBOY-XDHOZWIPSA-N
• XLogP: 5.11
• TPSA: 84.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.10
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 2-[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]propane-1,3-diol?

The IUPAC name of 2-[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]propane-1,3-diol (CID 175495608) is 2-[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]propane-1,3-diol.

What is the SMILES notation for 2-[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]propane-1,3-diol?

The canonical SMILES for 2-[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]propane-1,3-diol is C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC1CN(C(CO)CO)CCN21)c1c(F)cccc1Cl.

What is the InChIKey of 2-[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]propane-1,3-diol?

The InChIKey is UJDYHBVDACJBOY-XDHOZWIPSA-N. The full InChI is InChI=1S/C30H30ClF4N3O4S/c1-19(29-25(31)6-3-7-26(29)32)12-20-8-9-27-28(13-20)38(16-22-15-36(10-11-37(22)27)23(17-39)18-40)43(41,42)24-5-2-4-21(14-24)30(33,34)35/h2-9,12-14,22-23,39-40H,10-11,15-18H2,1H3/b19-12+.

What are the key properties of 2-[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]propane-1,3-diol?

2-[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]propane-1,3-diol has a molecular weight of 640.10 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]propane-1,3-diol is sourced from PubChem (CID 175495608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).