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

C26H27FN4O2 — CID 53319364

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

7-[(1S)-1-(4-fluorophenyl)propyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine (PubChem CID 53319364) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 7-[(1S)-1-(4-fluorophenyl)propyl]-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-(4-fluorophenyl)propyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine
• PubChem CID: 53319364
• Molecular Formula: C26H27FN4O2
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.21
• IUPAC Name: 7-[(1S)-1-(4-fluorophenyl)propyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine
• SMILES: CC[C@@H](c1ccc(F)cc1)N1CCCc2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)noc21
• InChI: InChI=1S/C26H27FN4O2/c1-4-22(18-7-10-20(27)11-8-18)31-13-5-6-21-25(29-33-26(21)31)19-9-12-23(24(14-19)32-3)30-15-17(2)28-16-30/h7-12,14-16,22H,4-6,13H2,1-3H3/t22-/m0/s1
• InChIKey: QWPULDXXTPBEIB-QFIPXVFZSA-N
• XLogP: 5.89
• TPSA: 56.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[(1S)-1-(4-fluorophenyl)propyl]-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-(4-fluorophenyl)propyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine (CID 53319364) is 7-[(1S)-1-(4-fluorophenyl)propyl]-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-(4-fluorophenyl)propyl]-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-(4-fluorophenyl)propyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[5,4-b]pyridine is CC[C@@H](c1ccc(F)cc1)N1CCCc2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)noc21.

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

The InChIKey is QWPULDXXTPBEIB-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-4-22(18-7-10-20(27)11-8-18)31-13-5-6-21-25(29-33-26(21)31)19-9-12-23(24(14-19)32-3)30-15-17(2)28-16-30/h7-12,14-16,22H,4-6,13H2,1-3H3/t22-/m0/s1.

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

7-[(1S)-1-(4-fluorophenyl)propyl]-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 446.53 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1S)-1-(4-fluorophenyl)propyl]-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 53319364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).