1-[1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-3,3,4-trimethylpiperazin-2-one

C29H32ClFN6O2 — CID 175193827

About 1-[1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-3,3,4-trimethylpiperazin-2-one

1-[1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-3,3,4-trimethylpiperazin-2-one (PubChem CID 175193827) has the molecular formula C29H32ClFN6O2 and a molecular weight of 551.07 g/mol. Its IUPAC name is 1-[1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-3,3,4-trimethylpiperazin-2-one.

Molecular Properties

• Compound Name: 1-[1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-3,3,4-trimethylpiperazin-2-one
• PubChem CID: 175193827
• Molecular Formula: C29H32ClFN6O2
• Molecular Weight: 551.07 g/mol
• Exact Mass: 550.23
• IUPAC Name: 1-[1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-3,3,4-trimethylpiperazin-2-one
• SMILES: Cc1cc(-c2ncnn2C)c2cccc(OCc3c(Cl)cc(F)cc3C(C)N3CCN(C)C(C)(C)C3=O)c2n1
• InChI: InChI=1S/C29H32ClFN6O2/c1-17-12-22(27-32-16-33-36(27)6)20-8-7-9-25(26(20)34-17)39-15-23-21(13-19(31)14-24(23)30)18(2)37-11-10-35(5)29(3,4)28(37)38/h7-9,12-14,16,18H,10-11,15H2,1-6H3
• InChIKey: ZZTVNKVXQHZOFD-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 76.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.07
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-3,3,4-trimethylpiperazin-2-one?

The IUPAC name of 1-[1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-3,3,4-trimethylpiperazin-2-one (CID 175193827) is 1-[1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-3,3,4-trimethylpiperazin-2-one.

What is the SMILES notation for 1-[1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-3,3,4-trimethylpiperazin-2-one?

The canonical SMILES for 1-[1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-3,3,4-trimethylpiperazin-2-one is Cc1cc(-c2ncnn2C)c2cccc(OCc3c(Cl)cc(F)cc3C(C)N3CCN(C)C(C)(C)C3=O)c2n1.

What is the InChIKey of 1-[1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-3,3,4-trimethylpiperazin-2-one?

The InChIKey is ZZTVNKVXQHZOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN6O2/c1-17-12-22(27-32-16-33-36(27)6)20-8-7-9-25(26(20)34-17)39-15-23-21(13-19(31)14-24(23)30)18(2)37-11-10-35(5)29(3,4)28(37)38/h7-9,12-14,16,18H,10-11,15H2,1-6H3.

What are the key properties of 1-[1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-3,3,4-trimethylpiperazin-2-one?

1-[1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-3,3,4-trimethylpiperazin-2-one has a molecular weight of 551.07 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-3,3,4-trimethylpiperazin-2-one is sourced from PubChem (CID 175193827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).