(15R)-5-(2-fluoro-5-piperazin-1-ylphenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

C25H24FN5OS — CID 166461326

IUPAC(15R)-5-(2-fluoro-5-piperazin-1-ylphenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILESC[C@@H]1CNc2c(sc3ccc4nc(-c5cc(N6CCNCC6)ccc5F)ccc4c23)C(=O)N1
InChIInChI=1S/C25H24FN5OS/c1-14-13-28-23-22-16-3-5-20(30-19(16)6-7-21(22)33-24(23)25(32)29-14)17-12-15(2-4-18(17)26)31-10-8-27-9-11-31/h2-7,12,14,27-28H,8-11,13H2,1H3,(H,29,32)/t14-/m1/s1
InChIKeyYPPIOAXSGWMAHL-CQSZACIVSA-N
MW461.57 g/mol
LogP4.21
Rot. Bonds2

About (15R)-5-(2-fluoro-5-piperazin-1-ylphenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one

(15R)-5-(2-fluoro-5-piperazin-1-ylphenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (PubChem CID 166461326) has the molecular formula C25H24FN5OS and a molecular weight of 461.57 g/mol. Its IUPAC name is (15R)-5-(2-fluoro-5-piperazin-1-ylphenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.

Molecular Properties

Compound Name(15R)-5-(2-fluoro-5-piperazin-1-ylphenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
PubChem CID166461326
Molecular FormulaC25H24FN5OS
Molecular Weight461.57 g/mol
Exact Mass461.17
IUPAC Name(15R)-5-(2-fluoro-5-piperazin-1-ylphenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one
SMILESC[C@@H]1CNc2c(sc3ccc4nc(-c5cc(N6CCNCC6)ccc5F)ccc4c23)C(=O)N1
InChIInChI=1S/C25H24FN5OS/c1-14-13-28-23-22-16-3-5-20(30-19(16)6-7-21(22)33-24(23)25(32)29-14)17-12-15(2-4-18(17)26)31-10-8-27-9-11-31/h2-7,12,14,27-28H,8-11,13H2,1H3,(H,29,32)/t14-/m1/s1
InChIKeyYPPIOAXSGWMAHL-CQSZACIVSA-N
XLogP4.21
TPSA69.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (15R)-5-(2-fluoro-5-piperazin-1-ylphenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (15R)-5-(2-fluoro-5-piperazin-1-ylphenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The IUPAC name of (15R)-5-(2-fluoro-5-piperazin-1-ylphenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one (CID 166461326) is (15R)-5-(2-fluoro-5-piperazin-1-ylphenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one.
What is the SMILES notation for (15R)-5-(2-fluoro-5-piperazin-1-ylphenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The canonical SMILES for (15R)-5-(2-fluoro-5-piperazin-1-ylphenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is C[C@@H]1CNc2c(sc3ccc4nc(-c5cc(N6CCNCC6)ccc5F)ccc4c23)C(=O)N1.
What is the InChIKey of (15R)-5-(2-fluoro-5-piperazin-1-ylphenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
The InChIKey is YPPIOAXSGWMAHL-CQSZACIVSA-N. The full InChI is InChI=1S/C25H24FN5OS/c1-14-13-28-23-22-16-3-5-20(30-19(16)6-7-21(22)33-24(23)25(32)29-14)17-12-15(2-4-18(17)26)31-10-8-27-9-11-31/h2-7,12,14,27-28H,8-11,13H2,1H3,(H,29,32)/t14-/m1/s1.
What are the key properties of (15R)-5-(2-fluoro-5-piperazin-1-ylphenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one?
(15R)-5-(2-fluoro-5-piperazin-1-ylphenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one has a molecular weight of 461.57 g/mol, XLogP of 4.21, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (15R)-5-(2-fluoro-5-piperazin-1-ylphenyl)-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-one is sourced from PubChem (CID 166461326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).