methanesulfonic acid;6-nitro-8-[[4-(trifluoromethyl)phenyl]methyl]-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione

C20H19F3N4O7S — CID 21253070

About methanesulfonic acid;6-nitro-8-[[4-(trifluoromethyl)phenyl]methyl]-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione

methanesulfonic acid;6-nitro-8-[[4-(trifluoromethyl)phenyl]methyl]-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione (PubChem CID 21253070) has the molecular formula C20H19F3N4O7S and a molecular weight of 516.45 g/mol. Its IUPAC name is methanesulfonic acid;6-nitro-8-[[4-(trifluoromethyl)phenyl]methyl]-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione.

Molecular Properties

• Compound Name: methanesulfonic acid;6-nitro-8-[[4-(trifluoromethyl)phenyl]methyl]-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione
• PubChem CID: 21253070
• Molecular Formula: C20H19F3N4O7S
• Molecular Weight: 516.45 g/mol
• Exact Mass: 516.09
• IUPAC Name: methanesulfonic acid;6-nitro-8-[[4-(trifluoromethyl)phenyl]methyl]-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione
• SMILES: CS(=O)(=O)O.O=c1[nH]c2cc([N+](=O)[O-])c3c(c2[nH]c1=O)CCN(Cc1ccc(C(F)(F)F)cc1)C3
• InChI: InChI=1S/C19H15F3N4O4.CH4O3S/c20-19(21,22)11-3-1-10(2-4-11)8-25-6-5-12-13(9-25)15(26(29)30)7-14-16(12)24-18(28)17(27)23-14;1-5(2,3)4/h1-4,7H,5-6,8-9H2,(H,23,27)(H,24,28);1H3,(H,2,3,4)
• InChIKey: HFABZJYKMDCSQV-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 166.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.45
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;6-nitro-8-[[4-(trifluoromethyl)phenyl]methyl]-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione?

The IUPAC name of methanesulfonic acid;6-nitro-8-[[4-(trifluoromethyl)phenyl]methyl]-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione (CID 21253070) is methanesulfonic acid;6-nitro-8-[[4-(trifluoromethyl)phenyl]methyl]-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione.

What is the SMILES notation for methanesulfonic acid;6-nitro-8-[[4-(trifluoromethyl)phenyl]methyl]-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione?

The canonical SMILES for methanesulfonic acid;6-nitro-8-[[4-(trifluoromethyl)phenyl]methyl]-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione is CS(=O)(=O)O.O=c1[nH]c2cc([N+](=O)[O-])c3c(c2[nH]c1=O)CCN(Cc1ccc(C(F)(F)F)cc1)C3.

What is the InChIKey of methanesulfonic acid;6-nitro-8-[[4-(trifluoromethyl)phenyl]methyl]-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione?

The InChIKey is HFABZJYKMDCSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O4.CH4O3S/c20-19(21,22)11-3-1-10(2-4-11)8-25-6-5-12-13(9-25)15(26(29)30)7-14-16(12)24-18(28)17(27)23-14;1-5(2,3)4/h1-4,7H,5-6,8-9H2,(H,23,27)(H,24,28);1H3,(H,2,3,4).

What are the key properties of methanesulfonic acid;6-nitro-8-[[4-(trifluoromethyl)phenyl]methyl]-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione?

methanesulfonic acid;6-nitro-8-[[4-(trifluoromethyl)phenyl]methyl]-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione has a molecular weight of 516.45 g/mol, XLogP of 2.21, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methanesulfonic acid;6-nitro-8-[[4-(trifluoromethyl)phenyl]methyl]-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione is sourced from PubChem (CID 21253070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).