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

C21H12ClFN8O4 — CID 3149282

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

5-N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-6-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (PubChem CID 3149282) has the molecular formula C21H12ClFN8O4 and a molecular weight of 494.83 g/mol. Its IUPAC name is 5-N-[[5-(4-chloro-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-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-6-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• PubChem CID: 3149282
• Molecular Formula: C21H12ClFN8O4
• Molecular Weight: 494.83 g/mol
• Exact Mass: 494.07
• IUPAC Name: 5-N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-6-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• SMILES: O=[N+]([O-])c1cc(-c2ccc(C=NNc3nc4nonc4nc3Nc3ccc(F)cc3)o2)ccc1Cl
• InChI: InChI=1S/C21H12ClFN8O4/c22-15-7-1-11(9-16(15)31(32)33)17-8-6-14(34-17)10-24-28-19-18(25-13-4-2-12(23)3-5-13)26-20-21(27-19)30-35-29-20/h1-10H,(H,25,26,29)(H,27,28,30)
• InChIKey: JGNIZCBDGUWOEP-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 157.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	494.83
LogP ≤ 5	5.16
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-(4-chloro-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-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-6-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine (CID 3149282) is 5-N-[[5-(4-chloro-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-(4-chloro-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-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-6-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine is O=[N+]([O-])c1cc(-c2ccc(C=NNc3nc4nonc4nc3Nc3ccc(F)cc3)o2)ccc1Cl.

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

The InChIKey is JGNIZCBDGUWOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClFN8O4/c22-15-7-1-11(9-16(15)31(32)33)17-8-6-14(34-17)10-24-28-19-18(25-13-4-2-12(23)3-5-13)26-20-21(27-19)30-35-29-20/h1-10H,(H,25,26,29)(H,27,28,30).

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

5-N-[[5-(4-chloro-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 494.83 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[[5-(4-chloro-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 3149282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).