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

C23H28FNO3S — CID 67133554

IUPAC[1-(2-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(CC2CC3CCC2C3)CC=C1
InChIInChI=1S/C23H28FNO3S/c24-20-9-6-16(7-10-20)3-2-12-29-22-21(28-23(26)27)4-1-11-25(22)15-19-14-17-5-8-18(19)13-17/h1,4,6-7,9-10,17-19H,2-3,5,8,11-15H2,(H,26,27)
InChIKeyCQWNOGJHYNXDFR-UHFFFAOYSA-N
MW417.55 g/mol
LogP5.66
Rot. Bonds8

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

[1-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate (PubChem CID 67133554) has the molecular formula C23H28FNO3S and a molecular weight of 417.55 g/mol. Its IUPAC name is [1-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
PubChem CID67133554
Molecular FormulaC23H28FNO3S
Molecular Weight417.55 g/mol
Exact Mass417.18
IUPAC Name[1-(2-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(CC2CC3CCC2C3)CC=C1
InChIInChI=1S/C23H28FNO3S/c24-20-9-6-16(7-10-20)3-2-12-29-22-21(28-23(26)27)4-1-11-25(22)15-19-14-17-5-8-18(19)13-17/h1,4,6-7,9-10,17-19H,2-3,5,8,11-15H2,(H,26,27)
InChIKeyCQWNOGJHYNXDFR-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-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
The IUPAC name of [1-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate (CID 67133554) is [1-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate.
What is the SMILES notation for [1-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
The canonical SMILES for [1-(2-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(CC2CC3CCC2C3)CC=C1.
What is the InChIKey of [1-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
The InChIKey is CQWNOGJHYNXDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO3S/c24-20-9-6-16(7-10-20)3-2-12-29-22-21(28-23(26)27)4-1-11-25(22)15-19-14-17-5-8-18(19)13-17/h1,4,6-7,9-10,17-19H,2-3,5,8,11-15H2,(H,26,27).
What are the key properties of [1-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
[1-(2-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-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate is sourced from PubChem (CID 67133554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).