7-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine

C25H24F2N4O2 — CID 53319365

About 7-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine

7-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine (PubChem CID 53319365) has the molecular formula C25H24F2N4O2 and a molecular weight of 450.49 g/mol. Its IUPAC name is 7-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine.

Molecular Properties

• Compound Name: 7-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine
• PubChem CID: 53319365
• Molecular Formula: C25H24F2N4O2
• Molecular Weight: 450.49 g/mol
• Exact Mass: 450.19
• IUPAC Name: 7-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine
• SMILES: COc1cc(-c2noc3c2CCCN3[C@@H](C)c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C25H24F2N4O2/c1-15-13-30(14-28-15)22-7-6-17(11-23(22)32-3)24-21-5-4-8-31(25(21)33-29-24)16(2)18-9-19(26)12-20(27)10-18/h6-7,9-14,16H,4-5,8H2,1-3H3/t16-/m0/s1
• InChIKey: GLKAXSLKWWKSEJ-INIZCTEOSA-N
• XLogP: 5.64
• TPSA: 56.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.49
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine?

The IUPAC name of 7-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine (CID 53319365) is 7-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine.

What is the SMILES notation for 7-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine?

The canonical SMILES for 7-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine is COc1cc(-c2noc3c2CCCN3[C@@H](C)c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1.

What is the InChIKey of 7-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine?

The InChIKey is GLKAXSLKWWKSEJ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H24F2N4O2/c1-15-13-30(14-28-15)22-7-6-17(11-23(22)32-3)24-21-5-4-8-31(25(21)33-29-24)16(2)18-9-19(26)12-20(27)10-18/h6-7,9-14,16H,4-5,8H2,1-3H3/t16-/m0/s1.

What are the key properties of 7-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine?

7-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine has a molecular weight of 450.49 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1S)-1-(3,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine is sourced from PubChem (CID 53319365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).