1-ethyl-3-[5-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-6,8-difluoro-7-(3-methylpiperazin-1-yl)quinolin-4-one

C33H35F3N8O3 — CID 45111408

About 1-ethyl-3-[5-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-6,8-difluoro-7-(3-methylpiperazin-1-yl)quinolin-4-one

1-ethyl-3-[5-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-6,8-difluoro-7-(3-methylpiperazin-1-yl)quinolin-4-one (PubChem CID 45111408) has the molecular formula C33H35F3N8O3 and a molecular weight of 648.69 g/mol. Its IUPAC name is 1-ethyl-3-[5-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-6,8-difluoro-7-(3-methylpiperazin-1-yl)quinolin-4-one.

Molecular Properties

• Compound Name: 1-ethyl-3-[5-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-6,8-difluoro-7-(3-methylpiperazin-1-yl)quinolin-4-one
• PubChem CID: 45111408
• Molecular Formula: C33H35F3N8O3
• Molecular Weight: 648.69 g/mol
• Exact Mass: 648.28
• IUPAC Name: 1-ethyl-3-[5-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-6,8-difluoro-7-(3-methylpiperazin-1-yl)quinolin-4-one
• SMILES: CCn1cc(-c2nnc(-c3cn(CC)c4c(F)c(N5CCNC(C)C5)c(F)cc4c3=O)o2)c(=O)c2cc(F)c(N3CCNCC3)cc21
• InChI: InChI=1S/C33H35F3N8O3/c1-4-41-16-21(30(45)19-12-23(34)26(14-25(19)41)43-9-6-37-7-10-43)32-39-40-33(47-32)22-17-42(5-2)28-20(31(22)46)13-24(35)29(27(28)36)44-11-8-38-18(3)15-44/h12-14,16-18,37-38H,4-11,15H2,1-3H3
• InChIKey: OYBQTRMLHJAYBD-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 113.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.69
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-6,8-difluoro-7-(3-methylpiperazin-1-yl)quinolin-4-one?

The IUPAC name of 1-ethyl-3-[5-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-6,8-difluoro-7-(3-methylpiperazin-1-yl)quinolin-4-one (CID 45111408) is 1-ethyl-3-[5-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-6,8-difluoro-7-(3-methylpiperazin-1-yl)quinolin-4-one.

What is the SMILES notation for 1-ethyl-3-[5-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-6,8-difluoro-7-(3-methylpiperazin-1-yl)quinolin-4-one?

The canonical SMILES for 1-ethyl-3-[5-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-6,8-difluoro-7-(3-methylpiperazin-1-yl)quinolin-4-one is CCn1cc(-c2nnc(-c3cn(CC)c4c(F)c(N5CCNC(C)C5)c(F)cc4c3=O)o2)c(=O)c2cc(F)c(N3CCNCC3)cc21.

What is the InChIKey of 1-ethyl-3-[5-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-6,8-difluoro-7-(3-methylpiperazin-1-yl)quinolin-4-one?

The InChIKey is OYBQTRMLHJAYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N8O3/c1-4-41-16-21(30(45)19-12-23(34)26(14-25(19)41)43-9-6-37-7-10-43)32-39-40-33(47-32)22-17-42(5-2)28-20(31(22)46)13-24(35)29(27(28)36)44-11-8-38-18(3)15-44/h12-14,16-18,37-38H,4-11,15H2,1-3H3.

What are the key properties of 1-ethyl-3-[5-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-6,8-difluoro-7-(3-methylpiperazin-1-yl)quinolin-4-one?

1-ethyl-3-[5-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-6,8-difluoro-7-(3-methylpiperazin-1-yl)quinolin-4-one has a molecular weight of 648.69 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[5-(1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-6,8-difluoro-7-(3-methylpiperazin-1-yl)quinolin-4-one is sourced from PubChem (CID 45111408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).