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

C24H22F2N4O2 — CID 53319363

IUPAC7-[(3,5-difluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine
SMILESCOc1cc(-c2onc3c2CCCN3Cc2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H22F2N4O2/c1-15-12-30(14-27-15)21-6-5-17(10-22(21)31-2)23-20-4-3-7-29(24(20)28-32-23)13-16-8-18(25)11-19(26)9-16/h5-6,8-12,14H,3-4,7,13H2,1-2H3
InChIKeyMBDLUTZDIUTHTF-UHFFFAOYSA-N
MW436.46 g/mol
LogP5.08
Rot. Bonds5

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

7-[(3,5-difluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine (PubChem CID 53319363) has the molecular formula C24H22F2N4O2 and a molecular weight of 436.46 g/mol. Its IUPAC name is 7-[(3,5-difluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine.

Molecular Properties

Compound Name7-[(3,5-difluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine
PubChem CID53319363
Molecular FormulaC24H22F2N4O2
Molecular Weight436.46 g/mol
Exact Mass436.17
IUPAC Name7-[(3,5-difluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine
SMILESCOc1cc(-c2onc3c2CCCN3Cc2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H22F2N4O2/c1-15-12-30(14-27-15)21-6-5-17(10-22(21)31-2)23-20-4-3-7-29(24(20)28-32-23)13-16-8-18(25)11-19(26)9-16/h5-6,8-12,14H,3-4,7,13H2,1-2H3
InChIKeyMBDLUTZDIUTHTF-UHFFFAOYSA-N
XLogP5.08
TPSA56.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.46
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-[(3,5-difluorophenyl)methyl]-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-[(3,5-difluorophenyl)methyl]-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-[(3,5-difluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine (CID 53319363) is 7-[(3,5-difluorophenyl)methyl]-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-[(3,5-difluorophenyl)methyl]-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-[(3,5-difluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine is COc1cc(-c2onc3c2CCCN3Cc2cc(F)cc(F)c2)ccc1-n1cnc(C)c1.
What is the InChIKey of 7-[(3,5-difluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine?
The InChIKey is MBDLUTZDIUTHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O2/c1-15-12-30(14-27-15)21-6-5-17(10-22(21)31-2)23-20-4-3-7-29(24(20)28-32-23)13-16-8-18(25)11-19(26)9-16/h5-6,8-12,14H,3-4,7,13H2,1-2H3.
What are the key properties of 7-[(3,5-difluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6-dihydro-4H-[1,2]oxazolo[3,4-b]pyridine?
7-[(3,5-difluorophenyl)methyl]-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 436.46 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,5-difluorophenyl)methyl]-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 53319363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).