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

C25H25FN4O2 — CID 53323320

IUPAC7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine
SMILESCOc1cc(-c2onc3c2CCCN3[C@@H](C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H25FN4O2/c1-16-14-29(15-27-16)22-11-8-19(13-23(22)31-3)24-21-5-4-12-30(25(21)28-32-24)17(2)18-6-9-20(26)10-7-18/h6-11,13-15,17H,4-5,12H2,1-3H3/t17-/m0/s1
InChIKeyYYENUAICFAPOED-KRWDZBQOSA-N
MW432.50 g/mol
LogP5.50
Rot. Bonds5

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

7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine (PubChem CID 53323320) has the molecular formula C25H25FN4O2 and a molecular weight of 432.50 g/mol. Its IUPAC name is 7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine.

Molecular Properties

Compound Name7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine
PubChem CID53323320
Molecular FormulaC25H25FN4O2
Molecular Weight432.50 g/mol
Exact Mass432.20
IUPAC Name7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine
SMILESCOc1cc(-c2onc3c2CCCN3[C@@H](C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H25FN4O2/c1-16-14-29(15-27-16)22-11-8-19(13-23(22)31-3)24-21-5-4-12-30(25(21)28-32-24)17(2)18-6-9-20(26)10-7-18/h6-11,13-15,17H,4-5,12H2,1-3H3/t17-/m0/s1
InChIKeyYYENUAICFAPOED-KRWDZBQOSA-N
XLogP5.50
TPSA56.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine?
The IUPAC name of 7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine (CID 53323320) is 7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine.
What is the SMILES notation for 7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine?
The canonical SMILES for 7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine is COc1cc(-c2onc3c2CCCN3[C@@H](C)c2ccc(F)cc2)ccc1-n1cnc(C)c1.
What is the InChIKey of 7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine?
The InChIKey is YYENUAICFAPOED-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H25FN4O2/c1-16-14-29(15-27-16)22-11-8-19(13-23(22)31-3)24-21-5-4-12-30(25(21)28-32-24)17(2)18-6-9-20(26)10-7-18/h6-11,13-15,17H,4-5,12H2,1-3H3/t17-/m0/s1.
What are the key properties of 7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine?
7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine has a molecular weight of 432.50 g/mol, XLogP of 5.50, 5 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)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine is sourced from PubChem (CID 53323320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).