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

C28H30ClFN6O2 — CID 155330277

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

1-[[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]methyl]-3,3,4-trimethylpiperazin-2-one (PubChem CID 155330277) has the molecular formula C28H30ClFN6O2 and a molecular weight of 537.04 g/mol. Its IUPAC name is 1-[[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]methyl]-3,3,4-trimethylpiperazin-2-one.

Molecular Properties

• Compound Name: 1-[[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]methyl]-3,3,4-trimethylpiperazin-2-one
• PubChem CID: 155330277
• Molecular Formula: C28H30ClFN6O2
• Molecular Weight: 537.04 g/mol
• Exact Mass: 536.21
• IUPAC Name: 1-[[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]methyl]-3,3,4-trimethylpiperazin-2-one
• SMILES: Cc1cc(-c2ncnn2C)c2cccc(OCc3c(Cl)cc(F)cc3CN3CCN(C)C(C)(C)C3=O)c2n1
• InChI: InChI=1S/C28H30ClFN6O2/c1-17-11-21(26-31-16-32-35(26)5)20-7-6-8-24(25(20)33-17)38-15-22-18(12-19(30)13-23(22)29)14-36-10-9-34(4)28(2,3)27(36)37/h6-8,11-13,16H,9-10,14-15H2,1-5H3
• InChIKey: QFOILGLORZTGTG-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 76.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.04
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]methyl]-3,3,4-trimethylpiperazin-2-one (CID 155330277) is 1-[[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]methyl]-3,3,4-trimethylpiperazin-2-one.

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

The canonical SMILES for 1-[[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]methyl]-3,3,4-trimethylpiperazin-2-one is Cc1cc(-c2ncnn2C)c2cccc(OCc3c(Cl)cc(F)cc3CN3CCN(C)C(C)(C)C3=O)c2n1.

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

The InChIKey is QFOILGLORZTGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN6O2/c1-17-11-21(26-31-16-32-35(26)5)20-7-6-8-24(25(20)33-17)38-15-22-18(12-19(30)13-23(22)29)14-36-10-9-34(4)28(2,3)27(36)37/h6-8,11-13,16H,9-10,14-15H2,1-5H3.

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

1-[[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]methyl]-3,3,4-trimethylpiperazin-2-one has a molecular weight of 537.04 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]methyl]-3,3,4-trimethylpiperazin-2-one is sourced from PubChem (CID 155330277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).