1-[(4-chloro-2-fluorophenyl)methyl]-6-fluoro-3-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-(4-methylpiperazin-1-yl)quinolin-4-one

C30H25ClF3N5O2 — CID 24803857

About 1-[(4-chloro-2-fluorophenyl)methyl]-6-fluoro-3-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-(4-methylpiperazin-1-yl)quinolin-4-one

1-[(4-chloro-2-fluorophenyl)methyl]-6-fluoro-3-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-(4-methylpiperazin-1-yl)quinolin-4-one (PubChem CID 24803857) has the molecular formula C30H25ClF3N5O2 and a molecular weight of 580.01 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)methyl]-6-fluoro-3-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-(4-methylpiperazin-1-yl)quinolin-4-one.

Molecular Properties

• Compound Name: 1-[(4-chloro-2-fluorophenyl)methyl]-6-fluoro-3-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-(4-methylpiperazin-1-yl)quinolin-4-one
• PubChem CID: 24803857
• Molecular Formula: C30H25ClF3N5O2
• Molecular Weight: 580.01 g/mol
• Exact Mass: 579.16
• IUPAC Name: 1-[(4-chloro-2-fluorophenyl)methyl]-6-fluoro-3-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-(4-methylpiperazin-1-yl)quinolin-4-one
• SMILES: CN1CCN(c2cc3c(cc2F)c(=O)c(-c2noc(Cc4ccc(F)cc4)n2)cn3Cc2ccc(Cl)cc2F)CC1
• InChI: InChI=1S/C30H25ClF3N5O2/c1-37-8-10-38(11-9-37)27-15-26-22(14-25(27)34)29(40)23(17-39(26)16-19-4-5-20(31)13-24(19)33)30-35-28(41-36-30)12-18-2-6-21(32)7-3-18/h2-7,13-15,17H,8-12,16H2,1H3
• InChIKey: OIHJOPMGFSVBLD-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 67.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.01
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-6-fluoro-3-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-(4-methylpiperazin-1-yl)quinolin-4-one?

The IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-6-fluoro-3-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-(4-methylpiperazin-1-yl)quinolin-4-one (CID 24803857) is 1-[(4-chloro-2-fluorophenyl)methyl]-6-fluoro-3-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-(4-methylpiperazin-1-yl)quinolin-4-one.

What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)methyl]-6-fluoro-3-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-(4-methylpiperazin-1-yl)quinolin-4-one?

The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)methyl]-6-fluoro-3-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-(4-methylpiperazin-1-yl)quinolin-4-one is CN1CCN(c2cc3c(cc2F)c(=O)c(-c2noc(Cc4ccc(F)cc4)n2)cn3Cc2ccc(Cl)cc2F)CC1.

What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)methyl]-6-fluoro-3-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-(4-methylpiperazin-1-yl)quinolin-4-one?

The InChIKey is OIHJOPMGFSVBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF3N5O2/c1-37-8-10-38(11-9-37)27-15-26-22(14-25(27)34)29(40)23(17-39(26)16-19-4-5-20(31)13-24(19)33)30-35-28(41-36-30)12-18-2-6-21(32)7-3-18/h2-7,13-15,17H,8-12,16H2,1H3.

What are the key properties of 1-[(4-chloro-2-fluorophenyl)methyl]-6-fluoro-3-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-(4-methylpiperazin-1-yl)quinolin-4-one?

1-[(4-chloro-2-fluorophenyl)methyl]-6-fluoro-3-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-(4-methylpiperazin-1-yl)quinolin-4-one has a molecular weight of 580.01 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chloro-2-fluorophenyl)methyl]-6-fluoro-3-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-(4-methylpiperazin-1-yl)quinolin-4-one is sourced from PubChem (CID 24803857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).