[1-[[4-[5-[(E)-3-[1-(4-fluorophenyl)cyclohexyl]prop-2-enyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate

C28H30FN3O4 — CID 118020915

About [1-[[4-[5-[(E)-3-[1-(4-fluorophenyl)cyclohexyl]prop-2-enyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate

[1-[[4-[5-[(E)-3-[1-(4-fluorophenyl)cyclohexyl]prop-2-enyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate (PubChem CID 118020915) has the molecular formula C28H30FN3O4 and a molecular weight of 491.56 g/mol. Its IUPAC name is [1-[[4-[5-[(E)-3-[1-(4-fluorophenyl)cyclohexyl]prop-2-enyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [1-[[4-[5-[(E)-3-[1-(4-fluorophenyl)cyclohexyl]prop-2-enyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate
• PubChem CID: 118020915
• Molecular Formula: C28H30FN3O4
• Molecular Weight: 491.56 g/mol
• Exact Mass: 491.22
• IUPAC Name: [1-[[4-[5-[(E)-3-[1-(4-fluorophenyl)cyclohexyl]prop-2-enyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate
• SMILES: O=C(O)OC1CN(Cc2ccc(-c3noc(C/C=C/C4(c5ccc(F)cc5)CCCCC4)n3)cc2)C1
• InChI: InChI=1S/C28H30FN3O4/c29-23-12-10-22(11-13-23)28(14-2-1-3-15-28)16-4-5-25-30-26(31-36-25)21-8-6-20(7-9-21)17-32-18-24(19-32)35-27(33)34/h4,6-13,16,24H,1-3,5,14-15,17-19H2,(H,33,34)/b16-4+
• InChIKey: WXPAMWOSPVPNMJ-AYSLTRBKSA-N
• XLogP: 5.76
• TPSA: 88.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.56
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[5-[(E)-3-[1-(4-fluorophenyl)cyclohexyl]prop-2-enyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate?

The IUPAC name of [1-[[4-[5-[(E)-3-[1-(4-fluorophenyl)cyclohexyl]prop-2-enyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate (CID 118020915) is [1-[[4-[5-[(E)-3-[1-(4-fluorophenyl)cyclohexyl]prop-2-enyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate.

What is the SMILES notation for [1-[[4-[5-[(E)-3-[1-(4-fluorophenyl)cyclohexyl]prop-2-enyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate?

The canonical SMILES for [1-[[4-[5-[(E)-3-[1-(4-fluorophenyl)cyclohexyl]prop-2-enyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate is O=C(O)OC1CN(Cc2ccc(-c3noc(C/C=C/C4(c5ccc(F)cc5)CCCCC4)n3)cc2)C1.

What is the InChIKey of [1-[[4-[5-[(E)-3-[1-(4-fluorophenyl)cyclohexyl]prop-2-enyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate?

The InChIKey is WXPAMWOSPVPNMJ-AYSLTRBKSA-N. The full InChI is InChI=1S/C28H30FN3O4/c29-23-12-10-22(11-13-23)28(14-2-1-3-15-28)16-4-5-25-30-26(31-36-25)21-8-6-20(7-9-21)17-32-18-24(19-32)35-27(33)34/h4,6-13,16,24H,1-3,5,14-15,17-19H2,(H,33,34)/b16-4+.

What are the key properties of [1-[[4-[5-[(E)-3-[1-(4-fluorophenyl)cyclohexyl]prop-2-enyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate?

[1-[[4-[5-[(E)-3-[1-(4-fluorophenyl)cyclohexyl]prop-2-enyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate has a molecular weight of 491.56 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[5-[(E)-3-[1-(4-fluorophenyl)cyclohexyl]prop-2-enyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate is sourced from PubChem (CID 118020915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).