3-[5-[1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-6-fluoro-1-(4-fluorophenyl)-8-methoxy-7-(4-methylpiperazin-1-yl)quinolin-4-one

C40H39F3N8O4 — CID 45111978

About 3-[5-[1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-6-fluoro-1-(4-fluorophenyl)-8-methoxy-7-(4-methylpiperazin-1-yl)quinolin-4-one

3-[5-[1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-6-fluoro-1-(4-fluorophenyl)-8-methoxy-7-(4-methylpiperazin-1-yl)quinolin-4-one (PubChem CID 45111978) has the molecular formula C40H39F3N8O4 and a molecular weight of 752.80 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]-6-fluoro-1-(4-fluorophenyl)-8-methoxy-7-(4-methylpiperazin-1-yl)quinolin-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]-6-fluoro-1-(4-fluorophenyl)-8-methoxy-7-(4-methylpiperazin-1-yl)quinolin-4-one
• PubChem CID: 45111978
• Molecular Formula: C40H39F3N8O4
• Molecular Weight: 752.80 g/mol
• Exact Mass: 752.30
• IUPAC Name: 3-[5-[1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-6-fluoro-1-(4-fluorophenyl)-8-methoxy-7-(4-methylpiperazin-1-yl)quinolin-4-one
• SMILES: COc1c(N2CCN(C)CC2)c(F)cc2c(=O)c(-c3nnc(-c4cn(C5CC5)c5cc(N6CCN(C)CC6)c(F)cc5c4=O)o3)cn(-c3ccc(F)cc3)c12
• InChI: InChI=1S/C40H39F3N8O4/c1-46-10-14-48(15-11-46)33-20-32-26(18-30(33)42)36(52)28(21-50(32)24-8-9-24)39-44-45-40(55-39)29-22-51(25-6-4-23(41)5-7-25)34-27(37(29)53)19-31(43)35(38(34)54-3)49-16-12-47(2)13-17-49/h4-7,18-22,24H,8-17H2,1-3H3
• InChIKey: HSOJSYPUFIXWRI-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 105.11 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.80
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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]-6-fluoro-1-(4-fluorophenyl)-8-methoxy-7-(4-methylpiperazin-1-yl)quinolin-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]-6-fluoro-1-(4-fluorophenyl)-8-methoxy-7-(4-methylpiperazin-1-yl)quinolin-4-one (CID 45111978) is 3-[5-[1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-6-fluoro-1-(4-fluorophenyl)-8-methoxy-7-(4-methylpiperazin-1-yl)quinolin-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]-6-fluoro-1-(4-fluorophenyl)-8-methoxy-7-(4-methylpiperazin-1-yl)quinolin-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]-6-fluoro-1-(4-fluorophenyl)-8-methoxy-7-(4-methylpiperazin-1-yl)quinolin-4-one is COc1c(N2CCN(C)CC2)c(F)cc2c(=O)c(-c3nnc(-c4cn(C5CC5)c5cc(N6CCN(C)CC6)c(F)cc5c4=O)o3)cn(-c3ccc(F)cc3)c12.

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]-6-fluoro-1-(4-fluorophenyl)-8-methoxy-7-(4-methylpiperazin-1-yl)quinolin-4-one?

The InChIKey is HSOJSYPUFIXWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39F3N8O4/c1-46-10-14-48(15-11-46)33-20-32-26(18-30(33)42)36(52)28(21-50(32)24-8-9-24)39-44-45-40(55-39)29-22-51(25-6-4-23(41)5-7-25)34-27(37(29)53)19-31(43)35(38(34)54-3)49-16-12-47(2)13-17-49/h4-7,18-22,24H,8-17H2,1-3H3.

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]-6-fluoro-1-(4-fluorophenyl)-8-methoxy-7-(4-methylpiperazin-1-yl)quinolin-4-one?

3-[5-[1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl]-1,3,4-oxadiazol-2-yl]-6-fluoro-1-(4-fluorophenyl)-8-methoxy-7-(4-methylpiperazin-1-yl)quinolin-4-one has a molecular weight of 752.80 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 12 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]-6-fluoro-1-(4-fluorophenyl)-8-methoxy-7-(4-methylpiperazin-1-yl)quinolin-4-one is sourced from PubChem (CID 45111978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).