5-N-[[5-(2,5-dimethyl-3-nitrophenyl)furan-2-yl]methylideneamino]-6-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

C23H17FN8O4 — CID 3101473

About 5-N-[[5-(2,5-dimethyl-3-nitrophenyl)furan-2-yl]methylideneamino]-6-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

5-N-[[5-(2,5-dimethyl-3-nitrophenyl)furan-2-yl]methylideneamino]-6-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (PubChem CID 3101473) has the molecular formula C23H17FN8O4 and a molecular weight of 488.44 g/mol. Its IUPAC name is 5-N-[[5-(2,5-dimethyl-3-nitrophenyl)furan-2-yl]methylideneamino]-6-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.

Molecular Properties

• Compound Name: 5-N-[[5-(2,5-dimethyl-3-nitrophenyl)furan-2-yl]methylideneamino]-6-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• PubChem CID: 3101473
• Molecular Formula: C23H17FN8O4
• Molecular Weight: 488.44 g/mol
• Exact Mass: 488.14
• IUPAC Name: 5-N-[[5-(2,5-dimethyl-3-nitrophenyl)furan-2-yl]methylideneamino]-6-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• SMILES: Cc1cc(-c2ccc(C=NNc3nc4nonc4nc3Nc3ccc(F)cc3)o2)c(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C23H17FN8O4/c1-12-9-17(13(2)18(10-12)32(33)34)19-8-7-16(35-19)11-25-29-21-20(26-15-5-3-14(24)4-6-15)27-22-23(28-21)31-36-30-22/h3-11H,1-2H3,(H,26,27,30)(H,28,29,31)
• InChIKey: MUZWROJHURGPKE-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 157.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	488.44
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 5-N-[[5-(2,5-dimethyl-3-nitrophenyl)furan-2-yl]methylideneamino]-6-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?

The IUPAC name of 5-N-[[5-(2,5-dimethyl-3-nitrophenyl)furan-2-yl]methylideneamino]-6-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (CID 3101473) is 5-N-[[5-(2,5-dimethyl-3-nitrophenyl)furan-2-yl]methylideneamino]-6-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine.

What is the SMILES notation for 5-N-[[5-(2,5-dimethyl-3-nitrophenyl)furan-2-yl]methylideneamino]-6-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?

The canonical SMILES for 5-N-[[5-(2,5-dimethyl-3-nitrophenyl)furan-2-yl]methylideneamino]-6-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is Cc1cc(-c2ccc(C=NNc3nc4nonc4nc3Nc3ccc(F)cc3)o2)c(C)c([N+](=O)[O-])c1.

What is the InChIKey of 5-N-[[5-(2,5-dimethyl-3-nitrophenyl)furan-2-yl]methylideneamino]-6-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?

The InChIKey is MUZWROJHURGPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN8O4/c1-12-9-17(13(2)18(10-12)32(33)34)19-8-7-16(35-19)11-25-29-21-20(26-15-5-3-14(24)4-6-15)27-22-23(28-21)31-36-30-22/h3-11H,1-2H3,(H,26,27,30)(H,28,29,31).

What are the key properties of 5-N-[[5-(2,5-dimethyl-3-nitrophenyl)furan-2-yl]methylideneamino]-6-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine?

5-N-[[5-(2,5-dimethyl-3-nitrophenyl)furan-2-yl]methylideneamino]-6-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine has a molecular weight of 488.44 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[[5-(2,5-dimethyl-3-nitrophenyl)furan-2-yl]methylideneamino]-6-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is sourced from PubChem (CID 3101473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).