N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]propyl]-1,2-oxazole-3-carboxamide

C27H24ClFN6O3 — CID 154623253

About N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]propyl]-1,2-oxazole-3-carboxamide

N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]propyl]-1,2-oxazole-3-carboxamide (PubChem CID 154623253) has the molecular formula C27H24ClFN6O3 and a molecular weight of 534.98 g/mol. Its IUPAC name is N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]propyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]propyl]-1,2-oxazole-3-carboxamide
• PubChem CID: 154623253
• Molecular Formula: C27H24ClFN6O3
• Molecular Weight: 534.98 g/mol
• Exact Mass: 534.16
• IUPAC Name: N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]propyl]-1,2-oxazole-3-carboxamide
• SMILES: CC[C@H](NC(=O)c1ccon1)c1cc(F)cc(Cl)c1COc1cccc2c(-c3ncnn3C)cc(C)nc12
• InChI: InChI=1S/C27H24ClFN6O3/c1-4-22(33-27(36)23-8-9-38-34-23)18-11-16(29)12-21(28)20(18)13-37-24-7-5-6-17-19(10-15(2)32-25(17)24)26-30-14-31-35(26)3/h5-12,14,22H,4,13H2,1-3H3,(H,33,36)/t22-/m0/s1
• InChIKey: SNQZHPLGFFCZMU-QFIPXVFZSA-N
• XLogP: 5.58
• TPSA: 107.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.98
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]propyl]-1,2-oxazole-3-carboxamide (CID 154623253) is N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]propyl]-1,2-oxazole-3-carboxamide.

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

The canonical SMILES for N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]propyl]-1,2-oxazole-3-carboxamide is CC[C@H](NC(=O)c1ccon1)c1cc(F)cc(Cl)c1COc1cccc2c(-c3ncnn3C)cc(C)nc12.

What is the InChIKey of N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]propyl]-1,2-oxazole-3-carboxamide?

The InChIKey is SNQZHPLGFFCZMU-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H24ClFN6O3/c1-4-22(33-27(36)23-8-9-38-34-23)18-11-16(29)12-21(28)20(18)13-37-24-7-5-6-17-19(10-15(2)32-25(17)24)26-30-14-31-35(26)3/h5-12,14,22H,4,13H2,1-3H3,(H,33,36)/t22-/m0/s1.

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

N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]propyl]-1,2-oxazole-3-carboxamide has a molecular weight of 534.98 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]propyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 154623253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).