3-[[[6-fluoro-5-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-4-yl]amino]oxymethyl]-6,7-dihydroxy-1,2,3,4-tetrahydroquinoxaline-2-carboxylic acid

C25H27FN8O8 — CID 72558219

About 3-[[[6-fluoro-5-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-4-yl]amino]oxymethyl]-6,7-dihydroxy-1,2,3,4-tetrahydroquinoxaline-2-carboxylic acid

3-[[[6-fluoro-5-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-4-yl]amino]oxymethyl]-6,7-dihydroxy-1,2,3,4-tetrahydroquinoxaline-2-carboxylic acid (PubChem CID 72558219) has the molecular formula C25H27FN8O8 and a molecular weight of 586.54 g/mol. Its IUPAC name is 3-[[[6-fluoro-5-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-4-yl]amino]oxymethyl]-6,7-dihydroxy-1,2,3,4-tetrahydroquinoxaline-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[[6-fluoro-5-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-4-yl]amino]oxymethyl]-6,7-dihydroxy-1,2,3,4-tetrahydroquinoxaline-2-carboxylic acid
• PubChem CID: 72558219
• Molecular Formula: C25H27FN8O8
• Molecular Weight: 586.54 g/mol
• Exact Mass: 586.19
• IUPAC Name: 3-[[[6-fluoro-5-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-4-yl]amino]oxymethyl]-6,7-dihydroxy-1,2,3,4-tetrahydroquinoxaline-2-carboxylic acid
• SMILES: CN1CCN(c2c(F)nc(C=Cc3ccc([N+](=O)[O-])o3)nc2NOCC2Nc3cc(O)c(O)cc3NC2C(=O)O)CC1
• InChI: InChI=1S/C25H27FN8O8/c1-32-6-8-33(9-7-32)22-23(26)29-19(4-2-13-3-5-20(42-13)34(39)40)30-24(22)31-41-12-16-21(25(37)38)28-15-11-18(36)17(35)10-14(15)27-16/h2-5,10-11,16,21,27-28,35-36H,6-9,12H2,1H3,(H,37,38)(H,29,30,31)
• InChIKey: RAZUDAFJOZEMEB-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 211.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	586.54
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[[6-fluoro-5-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-4-yl]amino]oxymethyl]-6,7-dihydroxy-1,2,3,4-tetrahydroquinoxaline-2-carboxylic acid?

The IUPAC name of 3-[[[6-fluoro-5-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-4-yl]amino]oxymethyl]-6,7-dihydroxy-1,2,3,4-tetrahydroquinoxaline-2-carboxylic acid (CID 72558219) is 3-[[[6-fluoro-5-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-4-yl]amino]oxymethyl]-6,7-dihydroxy-1,2,3,4-tetrahydroquinoxaline-2-carboxylic acid.

What is the SMILES notation for 3-[[[6-fluoro-5-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-4-yl]amino]oxymethyl]-6,7-dihydroxy-1,2,3,4-tetrahydroquinoxaline-2-carboxylic acid?

The canonical SMILES for 3-[[[6-fluoro-5-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-4-yl]amino]oxymethyl]-6,7-dihydroxy-1,2,3,4-tetrahydroquinoxaline-2-carboxylic acid is CN1CCN(c2c(F)nc(C=Cc3ccc([N+](=O)[O-])o3)nc2NOCC2Nc3cc(O)c(O)cc3NC2C(=O)O)CC1.

What is the InChIKey of 3-[[[6-fluoro-5-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-4-yl]amino]oxymethyl]-6,7-dihydroxy-1,2,3,4-tetrahydroquinoxaline-2-carboxylic acid?

The InChIKey is RAZUDAFJOZEMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8O8/c1-32-6-8-33(9-7-32)22-23(26)29-19(4-2-13-3-5-20(42-13)34(39)40)30-24(22)31-41-12-16-21(25(37)38)28-15-11-18(36)17(35)10-14(15)27-16/h2-5,10-11,16,21,27-28,35-36H,6-9,12H2,1H3,(H,37,38)(H,29,30,31).

What are the key properties of 3-[[[6-fluoro-5-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-4-yl]amino]oxymethyl]-6,7-dihydroxy-1,2,3,4-tetrahydroquinoxaline-2-carboxylic acid?

3-[[[6-fluoro-5-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-4-yl]amino]oxymethyl]-6,7-dihydroxy-1,2,3,4-tetrahydroquinoxaline-2-carboxylic acid has a molecular weight of 586.54 g/mol, XLogP of 2.15, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[6-fluoro-5-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-4-yl]amino]oxymethyl]-6,7-dihydroxy-1,2,3,4-tetrahydroquinoxaline-2-carboxylic acid is sourced from PubChem (CID 72558219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).