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

C26H24ClFN6O3 — CID 155724848

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

1-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]piperazine-2,3-dione (PubChem CID 155724848) has the molecular formula C26H24ClFN6O3 and a molecular weight of 522.97 g/mol. Its IUPAC name is 1-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]piperazine-2,3-dione.

Molecular Properties

• Compound Name: 1-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]piperazine-2,3-dione
• PubChem CID: 155724848
• Molecular Formula: C26H24ClFN6O3
• Molecular Weight: 522.97 g/mol
• Exact Mass: 522.16
• IUPAC Name: 1-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]piperazine-2,3-dione
• SMILES: Cc1cc(-c2ncnn2C)c2cccc(OCc3c(Cl)cc(F)cc3[C@H](C)N3CCNC(=O)C3=O)c2n1
• InChI: InChI=1S/C26H24ClFN6O3/c1-14-9-19(24-30-13-31-33(24)3)17-5-4-6-22(23(17)32-14)37-12-20-18(10-16(28)11-21(20)27)15(2)34-8-7-29-25(35)26(34)36/h4-6,9-11,13,15H,7-8,12H2,1-3H3,(H,29,35)/t15-/m0/s1
• InChIKey: VOLVUDHFBPDPPY-HNNXBMFYSA-N
• XLogP: 3.73
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.97
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]piperazine-2,3-dione (CID 155724848) is 1-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]piperazine-2,3-dione.

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

The canonical SMILES for 1-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]piperazine-2,3-dione is Cc1cc(-c2ncnn2C)c2cccc(OCc3c(Cl)cc(F)cc3[C@H](C)N3CCNC(=O)C3=O)c2n1.

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

The InChIKey is VOLVUDHFBPDPPY-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H24ClFN6O3/c1-14-9-19(24-30-13-31-33(24)3)17-5-4-6-22(23(17)32-14)37-12-20-18(10-16(28)11-21(20)27)15(2)34-8-7-29-25(35)26(34)36/h4-6,9-11,13,15H,7-8,12H2,1-3H3,(H,29,35)/t15-/m0/s1.

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

1-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]piperazine-2,3-dione has a molecular weight of 522.97 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]piperazine-2,3-dione is sourced from PubChem (CID 155724848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).