3-[5-[1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-1-ethyl-6-fluoro-7-piperazin-1-ylquinolin-4-one

C34H36F2N8O3 — CID 45111258

About 3-[5-[1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-1-ethyl-6-fluoro-7-piperazin-1-ylquinolin-4-one

3-[5-[1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-1-ethyl-6-fluoro-7-piperazin-1-ylquinolin-4-one (PubChem CID 45111258) has the molecular formula C34H36F2N8O3 and a molecular weight of 642.71 g/mol. Its IUPAC name is 3-[5-[1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-1-ethyl-6-fluoro-7-piperazin-1-ylquinolin-4-one.

Molecular Properties

• Compound Name: 3-[5-[1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-1-ethyl-6-fluoro-7-piperazin-1-ylquinolin-4-one
• PubChem CID: 45111258
• Molecular Formula: C34H36F2N8O3
• Molecular Weight: 642.71 g/mol
• Exact Mass: 642.29
• IUPAC Name: 3-[5-[1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-1-ethyl-6-fluoro-7-piperazin-1-ylquinolin-4-one
• SMILES: CCn1cc(-c2nnc(-c3cn(C4CC4)c4cc(N5CCN(C)CC5)c(F)cc4c3=O)o2)c(=O)c2cc(F)c(N3CCNCC3)cc21
• InChI: InChI=1S/C34H36F2N8O3/c1-3-41-18-23(31(45)21-14-25(35)29(16-27(21)41)42-8-6-37-7-9-42)33-38-39-34(47-33)24-19-44(20-4-5-20)28-17-30(26(36)15-22(28)32(24)46)43-12-10-40(2)11-13-43/h14-20,37H,3-13H2,1-2H3
• InChIKey: RDDQRVGTXOVBLE-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 104.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.71
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-1-ethyl-6-fluoro-7-piperazin-1-ylquinolin-4-one?

The IUPAC name of 3-[5-[1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-1-ethyl-6-fluoro-7-piperazin-1-ylquinolin-4-one (CID 45111258) is 3-[5-[1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-1-ethyl-6-fluoro-7-piperazin-1-ylquinolin-4-one.

What is the SMILES notation for 3-[5-[1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-1-ethyl-6-fluoro-7-piperazin-1-ylquinolin-4-one?

The canonical SMILES for 3-[5-[1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-1-ethyl-6-fluoro-7-piperazin-1-ylquinolin-4-one is CCn1cc(-c2nnc(-c3cn(C4CC4)c4cc(N5CCN(C)CC5)c(F)cc4c3=O)o2)c(=O)c2cc(F)c(N3CCNCC3)cc21.

What is the InChIKey of 3-[5-[1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-1-ethyl-6-fluoro-7-piperazin-1-ylquinolin-4-one?

The InChIKey is RDDQRVGTXOVBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2N8O3/c1-3-41-18-23(31(45)21-14-25(35)29(16-27(21)41)42-8-6-37-7-9-42)33-38-39-34(47-33)24-19-44(20-4-5-20)28-17-30(26(36)15-22(28)32(24)46)43-12-10-40(2)11-13-43/h14-20,37H,3-13H2,1-2H3.

What are the key properties of 3-[5-[1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-1-ethyl-6-fluoro-7-piperazin-1-ylquinolin-4-one?

3-[5-[1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-1-ethyl-6-fluoro-7-piperazin-1-ylquinolin-4-one has a molecular weight of 642.71 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-1-ethyl-6-fluoro-7-piperazin-1-ylquinolin-4-one is sourced from PubChem (CID 45111258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).