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

C25H25FN4O — CID 58110855

IUPAC7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine
SMILESCc1cn(-c2ccc(-c3onc4c3CCCN4[C@@H](C)c3ccc(F)cc3)cc2C)cn1
InChIInChI=1S/C25H25FN4O/c1-16-13-20(8-11-23(16)29-14-17(2)27-15-29)24-22-5-4-12-30(25(22)28-31-24)18(3)19-6-9-21(26)10-7-19/h6-11,13-15,18H,4-5,12H2,1-3H3/t18-/m0/s1
InChIKeyDOWQEKBZSAEBAA-SFHVURJKSA-N
MW416.50 g/mol
LogP5.80
Rot. Bonds4

About 7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methyl-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-methyl-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine (PubChem CID 58110855) has the molecular formula C25H25FN4O and a molecular weight of 416.50 g/mol. Its IUPAC name is 7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methyl-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-methyl-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine
PubChem CID58110855
Molecular FormulaC25H25FN4O
Molecular Weight416.50 g/mol
Exact Mass416.20
IUPAC Name7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine
SMILESCc1cn(-c2ccc(-c3onc4c3CCCN4[C@@H](C)c3ccc(F)cc3)cc2C)cn1
InChIInChI=1S/C25H25FN4O/c1-16-13-20(8-11-23(16)29-14-17(2)27-15-29)24-22-5-4-12-30(25(22)28-31-24)18(3)19-6-9-21(26)10-7-19/h6-11,13-15,18H,4-5,12H2,1-3H3/t18-/m0/s1
InChIKeyDOWQEKBZSAEBAA-SFHVURJKSA-N
XLogP5.80
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methyl-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-methyl-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-methyl-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine (CID 58110855) is 7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methyl-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-methyl-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-methyl-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine is Cc1cn(-c2ccc(-c3onc4c3CCCN4[C@@H](C)c3ccc(F)cc3)cc2C)cn1.
What is the InChIKey of 7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine?
The InChIKey is DOWQEKBZSAEBAA-SFHVURJKSA-N. The full InChI is InChI=1S/C25H25FN4O/c1-16-13-20(8-11-23(16)29-14-17(2)27-15-29)24-22-5-4-12-30(25(22)28-31-24)18(3)19-6-9-21(26)10-7-19/h6-11,13-15,18H,4-5,12H2,1-3H3/t18-/m0/s1.
What are the key properties of 7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methyl-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-methyl-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine has a molecular weight of 416.50 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine is sourced from PubChem (CID 58110855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).