[1-(7-bicyclo[2.2.1]heptanylmethyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate

C23H28FNO3S — CID 67132429

IUPAC[1-(7-bicyclo[2.2.1]heptanylmethyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
SMILESO=C(O)OC1=C(SCCCc2ccc(F)cc2)N(CC2C3CCC2CC3)CC=C1
InChIInChI=1S/C23H28FNO3S/c24-19-11-5-16(6-12-19)3-2-14-29-22-21(28-23(26)27)4-1-13-25(22)15-20-17-7-8-18(20)10-9-17/h1,4-6,11-12,17-18,20H,2-3,7-10,13-15H2,(H,26,27)
InChIKeyPJSZRBPSLKQPIW-UHFFFAOYSA-N
MW417.55 g/mol
LogP5.66
Rot. Bonds8

About [1-(7-bicyclo[2.2.1]heptanylmethyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate

[1-(7-bicyclo[2.2.1]heptanylmethyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate (PubChem CID 67132429) has the molecular formula C23H28FNO3S and a molecular weight of 417.55 g/mol. Its IUPAC name is [1-(7-bicyclo[2.2.1]heptanylmethyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(7-bicyclo[2.2.1]heptanylmethyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
PubChem CID67132429
Molecular FormulaC23H28FNO3S
Molecular Weight417.55 g/mol
Exact Mass417.18
IUPAC Name[1-(7-bicyclo[2.2.1]heptanylmethyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
SMILESO=C(O)OC1=C(SCCCc2ccc(F)cc2)N(CC2C3CCC2CC3)CC=C1
InChIInChI=1S/C23H28FNO3S/c24-19-11-5-16(6-12-19)3-2-14-29-22-21(28-23(26)27)4-1-13-25(22)15-20-17-7-8-18(20)10-9-17/h1,4-6,11-12,17-18,20H,2-3,7-10,13-15H2,(H,26,27)
InChIKeyPJSZRBPSLKQPIW-UHFFFAOYSA-N
XLogP5.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(7-bicyclo[2.2.1]heptanylmethyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
The IUPAC name of [1-(7-bicyclo[2.2.1]heptanylmethyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate (CID 67132429) is [1-(7-bicyclo[2.2.1]heptanylmethyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate.
What is the SMILES notation for [1-(7-bicyclo[2.2.1]heptanylmethyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
The canonical SMILES for [1-(7-bicyclo[2.2.1]heptanylmethyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate is O=C(O)OC1=C(SCCCc2ccc(F)cc2)N(CC2C3CCC2CC3)CC=C1.
What is the InChIKey of [1-(7-bicyclo[2.2.1]heptanylmethyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
The InChIKey is PJSZRBPSLKQPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO3S/c24-19-11-5-16(6-12-19)3-2-14-29-22-21(28-23(26)27)4-1-13-25(22)15-20-17-7-8-18(20)10-9-17/h1,4-6,11-12,17-18,20H,2-3,7-10,13-15H2,(H,26,27).
What are the key properties of [1-(7-bicyclo[2.2.1]heptanylmethyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
[1-(7-bicyclo[2.2.1]heptanylmethyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate has a molecular weight of 417.55 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(7-bicyclo[2.2.1]heptanylmethyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate is sourced from PubChem (CID 67132429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).