2-(2,6-difluoro-3-iodophenyl)-1-(13-imidazol-1-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone

C23H16F2IN3OS — CID 58164650

IUPAC2-(2,6-difluoro-3-iodophenyl)-1-(13-imidazol-1-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone
SMILESO=C(Cc1c(F)ccc(I)c1F)c1nc2c(s1)-c1cc(-n3ccnc3)ccc1CCC2
InChIInChI=1S/C23H16F2IN3OS/c24-17-6-7-18(26)21(25)16(17)11-20(30)23-28-19-3-1-2-13-4-5-14(29-9-8-27-12-29)10-15(13)22(19)31-23/h4-10,12H,1-3,11H2
InChIKeyRHCZFGXSKZRVRT-UHFFFAOYSA-N
MW547.37 g/mol
LogP5.79
Rot. Bonds4

About 2-(2,6-difluoro-3-iodophenyl)-1-(13-imidazol-1-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone

2-(2,6-difluoro-3-iodophenyl)-1-(13-imidazol-1-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone (PubChem CID 58164650) has the molecular formula C23H16F2IN3OS and a molecular weight of 547.37 g/mol. Its IUPAC name is 2-(2,6-difluoro-3-iodophenyl)-1-(13-imidazol-1-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone.

Molecular Properties

Compound Name2-(2,6-difluoro-3-iodophenyl)-1-(13-imidazol-1-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone
PubChem CID58164650
Molecular FormulaC23H16F2IN3OS
Molecular Weight547.37 g/mol
Exact Mass547.00
IUPAC Name2-(2,6-difluoro-3-iodophenyl)-1-(13-imidazol-1-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone
SMILESO=C(Cc1c(F)ccc(I)c1F)c1nc2c(s1)-c1cc(-n3ccnc3)ccc1CCC2
InChIInChI=1S/C23H16F2IN3OS/c24-17-6-7-18(26)21(25)16(17)11-20(30)23-28-19-3-1-2-13-4-5-14(29-9-8-27-12-29)10-15(13)22(19)31-23/h4-10,12H,1-3,11H2
InChIKeyRHCZFGXSKZRVRT-UHFFFAOYSA-N
XLogP5.79
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.37
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoro-3-iodophenyl)-1-(13-imidazol-1-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone?
The IUPAC name of 2-(2,6-difluoro-3-iodophenyl)-1-(13-imidazol-1-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone (CID 58164650) is 2-(2,6-difluoro-3-iodophenyl)-1-(13-imidazol-1-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone.
What is the SMILES notation for 2-(2,6-difluoro-3-iodophenyl)-1-(13-imidazol-1-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone?
The canonical SMILES for 2-(2,6-difluoro-3-iodophenyl)-1-(13-imidazol-1-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone is O=C(Cc1c(F)ccc(I)c1F)c1nc2c(s1)-c1cc(-n3ccnc3)ccc1CCC2.
What is the InChIKey of 2-(2,6-difluoro-3-iodophenyl)-1-(13-imidazol-1-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone?
The InChIKey is RHCZFGXSKZRVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2IN3OS/c24-17-6-7-18(26)21(25)16(17)11-20(30)23-28-19-3-1-2-13-4-5-14(29-9-8-27-12-29)10-15(13)22(19)31-23/h4-10,12H,1-3,11H2.
What are the key properties of 2-(2,6-difluoro-3-iodophenyl)-1-(13-imidazol-1-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone?
2-(2,6-difluoro-3-iodophenyl)-1-(13-imidazol-1-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone has a molecular weight of 547.37 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoro-3-iodophenyl)-1-(13-imidazol-1-yl-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone is sourced from PubChem (CID 58164650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).