[13-chloro-8-(2,6-difluorophenyl)-5-(hydroxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl] thiohypofluorite

C16H9ClF3N5OS — CID 171630362

IUPAC[13-chloro-8-(2,6-difluorophenyl)-5-(hydroxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl] thiohypofluorite
SMILESOCc1nn(SF)c2c1N=C(c1c(F)cccc1F)Nc1cnc(Cl)cc1-2
InChIInChI=1S/C16H9ClF3N5OS/c17-12-4-7-10(5-21-12)22-16(13-8(18)2-1-3-9(13)19)23-14-11(6-26)24-25(27-20)15(7)14/h1-5,26H,6H2,(H,22,23)
InChIKeyCNFNCJJYIYESPW-UHFFFAOYSA-N
MW411.80 g/mol
LogP4.25
Rot. Bonds3

About [13-chloro-8-(2,6-difluorophenyl)-5-(hydroxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl] thiohypofluorite

[13-chloro-8-(2,6-difluorophenyl)-5-(hydroxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl] thiohypofluorite (PubChem CID 171630362) has the molecular formula C16H9ClF3N5OS and a molecular weight of 411.80 g/mol. Its IUPAC name is [13-chloro-8-(2,6-difluorophenyl)-5-(hydroxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl] thiohypofluorite.

Molecular Properties

Compound Name[13-chloro-8-(2,6-difluorophenyl)-5-(hydroxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl] thiohypofluorite
PubChem CID171630362
Molecular FormulaC16H9ClF3N5OS
Molecular Weight411.80 g/mol
Exact Mass411.02
IUPAC Name[13-chloro-8-(2,6-difluorophenyl)-5-(hydroxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl] thiohypofluorite
SMILESOCc1nn(SF)c2c1N=C(c1c(F)cccc1F)Nc1cnc(Cl)cc1-2
InChIInChI=1S/C16H9ClF3N5OS/c17-12-4-7-10(5-21-12)22-16(13-8(18)2-1-3-9(13)19)23-14-11(6-26)24-25(27-20)15(7)14/h1-5,26H,6H2,(H,22,23)
InChIKeyCNFNCJJYIYESPW-UHFFFAOYSA-N
XLogP4.25
TPSA75.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.80
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [13-chloro-8-(2,6-difluorophenyl)-5-(hydroxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl] thiohypofluorite with MolForge

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Frequently Asked Questions

What is the IUPAC name of [13-chloro-8-(2,6-difluorophenyl)-5-(hydroxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl] thiohypofluorite?
The IUPAC name of [13-chloro-8-(2,6-difluorophenyl)-5-(hydroxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl] thiohypofluorite (CID 171630362) is [13-chloro-8-(2,6-difluorophenyl)-5-(hydroxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl] thiohypofluorite.
What is the SMILES notation for [13-chloro-8-(2,6-difluorophenyl)-5-(hydroxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl] thiohypofluorite?
The canonical SMILES for [13-chloro-8-(2,6-difluorophenyl)-5-(hydroxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl] thiohypofluorite is OCc1nn(SF)c2c1N=C(c1c(F)cccc1F)Nc1cnc(Cl)cc1-2.
What is the InChIKey of [13-chloro-8-(2,6-difluorophenyl)-5-(hydroxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl] thiohypofluorite?
The InChIKey is CNFNCJJYIYESPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3N5OS/c17-12-4-7-10(5-21-12)22-16(13-8(18)2-1-3-9(13)19)23-14-11(6-26)24-25(27-20)15(7)14/h1-5,26H,6H2,(H,22,23).
What are the key properties of [13-chloro-8-(2,6-difluorophenyl)-5-(hydroxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl] thiohypofluorite?
[13-chloro-8-(2,6-difluorophenyl)-5-(hydroxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl] thiohypofluorite has a molecular weight of 411.80 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [13-chloro-8-(2,6-difluorophenyl)-5-(hydroxymethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl] thiohypofluorite is sourced from PubChem (CID 171630362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).