1-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol

C28H31FN2O4 — CID 19958782

IUPAC1-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol
SMILESCOCc1cc(/C=C/c2ccccc2OCC(O)CN2CC3CC(c4ccc(F)cc4)C3C2)on1
InChIInChI=1S/C28H31FN2O4/c1-33-17-23-13-25(35-30-23)11-8-20-4-2-3-5-28(20)34-18-24(32)15-31-14-21-12-26(27(21)16-31)19-6-9-22(29)10-7-19/h2-11,13,21,24,26-27,32H,12,14-18H2,1H3/b11-8+
InChIKeyYASLDWGAVMUXAD-DHZHZOJOSA-N
MW478.56 g/mol
LogP4.61
Rot. Bonds10

About 1-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol

1-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol (PubChem CID 19958782) has the molecular formula C28H31FN2O4 and a molecular weight of 478.56 g/mol. Its IUPAC name is 1-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol
PubChem CID19958782
Molecular FormulaC28H31FN2O4
Molecular Weight478.56 g/mol
Exact Mass478.23
IUPAC Name1-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol
SMILESCOCc1cc(/C=C/c2ccccc2OCC(O)CN2CC3CC(c4ccc(F)cc4)C3C2)on1
InChIInChI=1S/C28H31FN2O4/c1-33-17-23-13-25(35-30-23)11-8-20-4-2-3-5-28(20)34-18-24(32)15-31-14-21-12-26(27(21)16-31)19-6-9-22(29)10-7-19/h2-11,13,21,24,26-27,32H,12,14-18H2,1H3/b11-8+
InChIKeyYASLDWGAVMUXAD-DHZHZOJOSA-N
XLogP4.61
TPSA67.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol?
The IUPAC name of 1-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol (CID 19958782) is 1-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol is COCc1cc(/C=C/c2ccccc2OCC(O)CN2CC3CC(c4ccc(F)cc4)C3C2)on1.
What is the InChIKey of 1-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol?
The InChIKey is YASLDWGAVMUXAD-DHZHZOJOSA-N. The full InChI is InChI=1S/C28H31FN2O4/c1-33-17-23-13-25(35-30-23)11-8-20-4-2-3-5-28(20)34-18-24(32)15-31-14-21-12-26(27(21)16-31)19-6-9-22(29)10-7-19/h2-11,13,21,24,26-27,32H,12,14-18H2,1H3/b11-8+.
What are the key properties of 1-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol?
1-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol has a molecular weight of 478.56 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]-3-[2-[(E)-2-[3-(methoxymethyl)-1,2-oxazol-5-yl]ethenyl]phenoxy]propan-2-ol is sourced from PubChem (CID 19958782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).