6-(4-chlorophenyl)-8-fluoro-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-fluoro-6-(4-fluorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one

C36H28ClF3N4O2 — CID 159133405

About 6-(4-chlorophenyl)-8-fluoro-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-fluoro-6-(4-fluorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one

6-(4-chlorophenyl)-8-fluoro-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-fluoro-6-(4-fluorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one (PubChem CID 159133405) has the molecular formula C36H28ClF3N4O2 and a molecular weight of 641.09 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-8-fluoro-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-fluoro-6-(4-fluorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one.

Molecular Properties

• Compound Name: 6-(4-chlorophenyl)-8-fluoro-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-fluoro-6-(4-fluorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
• PubChem CID: 159133405
• Molecular Formula: C36H28ClF3N4O2
• Molecular Weight: 641.09 g/mol
• Exact Mass: 640.19
• IUPAC Name: 6-(4-chlorophenyl)-8-fluoro-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-fluoro-6-(4-fluorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
• SMILES: Cc1c2n(c3c(-c4ccc(Cl)cc4)cc(F)cc13)CCNC2=O.Cc1c2n(c3c(-c4ccc(F)cc4)cc(F)cc13)CCNC2=O
• InChI: InChI=1S/C18H14ClFN2O.C18H14F2N2O/c2*1-10-14-8-13(20)9-15(11-2-4-12(19)5-3-11)17(14)22-7-6-21-18(23)16(10)22/h2*2-5,8-9H,6-7H2,1H3,(H,21,23)
• InChIKey: KHEGQUKHCPKMBW-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 68.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.09
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-8-fluoro-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-fluoro-6-(4-fluorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one?

The IUPAC name of 6-(4-chlorophenyl)-8-fluoro-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-fluoro-6-(4-fluorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one (CID 159133405) is 6-(4-chlorophenyl)-8-fluoro-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-fluoro-6-(4-fluorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one.

What is the SMILES notation for 6-(4-chlorophenyl)-8-fluoro-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-fluoro-6-(4-fluorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one?

The canonical SMILES for 6-(4-chlorophenyl)-8-fluoro-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-fluoro-6-(4-fluorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one is Cc1c2n(c3c(-c4ccc(Cl)cc4)cc(F)cc13)CCNC2=O.Cc1c2n(c3c(-c4ccc(F)cc4)cc(F)cc13)CCNC2=O.

What is the InChIKey of 6-(4-chlorophenyl)-8-fluoro-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-fluoro-6-(4-fluorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one?

The InChIKey is KHEGQUKHCPKMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O.C18H14F2N2O/c2*1-10-14-8-13(20)9-15(11-2-4-12(19)5-3-11)17(14)22-7-6-21-18(23)16(10)22/h2*2-5,8-9H,6-7H2,1H3,(H,21,23).

What are the key properties of 6-(4-chlorophenyl)-8-fluoro-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-fluoro-6-(4-fluorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one?

6-(4-chlorophenyl)-8-fluoro-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-fluoro-6-(4-fluorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one has a molecular weight of 641.09 g/mol, XLogP of 7.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-chlorophenyl)-8-fluoro-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one;8-fluoro-6-(4-fluorophenyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 159133405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).