4-fluoro-8-(4-methylpiperazin-1-yl)-5-thia-1,7,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C11H12FN7S — CID 140568489

IUPAC4-fluoro-8-(4-methylpiperazin-1-yl)-5-thia-1,7,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCN1CCN(c2nc3sc(F)cc3n3nnnc23)CC1
InChIInChI=1S/C11H12FN7S/c1-17-2-4-18(5-3-17)9-10-14-15-16-19(10)7-6-8(12)20-11(7)13-9/h6H,2-5H2,1H3
InChIKeyYCLZQZNXQRRMBO-UHFFFAOYSA-N
MW293.33 g/mol
LogP0.62
Rot. Bonds1

About 4-fluoro-8-(4-methylpiperazin-1-yl)-5-thia-1,7,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

4-fluoro-8-(4-methylpiperazin-1-yl)-5-thia-1,7,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 140568489) has the molecular formula C11H12FN7S and a molecular weight of 293.33 g/mol. Its IUPAC name is 4-fluoro-8-(4-methylpiperazin-1-yl)-5-thia-1,7,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name4-fluoro-8-(4-methylpiperazin-1-yl)-5-thia-1,7,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID140568489
Molecular FormulaC11H12FN7S
Molecular Weight293.33 g/mol
Exact Mass293.09
IUPAC Name4-fluoro-8-(4-methylpiperazin-1-yl)-5-thia-1,7,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCN1CCN(c2nc3sc(F)cc3n3nnnc23)CC1
InChIInChI=1S/C11H12FN7S/c1-17-2-4-18(5-3-17)9-10-14-15-16-19(10)7-6-8(12)20-11(7)13-9/h6H,2-5H2,1H3
InChIKeyYCLZQZNXQRRMBO-UHFFFAOYSA-N
XLogP0.62
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-fluoro-8-(4-methylpiperazin-1-yl)-5-thia-1,7,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene 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 4-fluoro-8-(4-methylpiperazin-1-yl)-5-thia-1,7,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 4-fluoro-8-(4-methylpiperazin-1-yl)-5-thia-1,7,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 140568489) is 4-fluoro-8-(4-methylpiperazin-1-yl)-5-thia-1,7,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 4-fluoro-8-(4-methylpiperazin-1-yl)-5-thia-1,7,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 4-fluoro-8-(4-methylpiperazin-1-yl)-5-thia-1,7,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is CN1CCN(c2nc3sc(F)cc3n3nnnc23)CC1.
What is the InChIKey of 4-fluoro-8-(4-methylpiperazin-1-yl)-5-thia-1,7,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is YCLZQZNXQRRMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN7S/c1-17-2-4-18(5-3-17)9-10-14-15-16-19(10)7-6-8(12)20-11(7)13-9/h6H,2-5H2,1H3.
What are the key properties of 4-fluoro-8-(4-methylpiperazin-1-yl)-5-thia-1,7,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
4-fluoro-8-(4-methylpiperazin-1-yl)-5-thia-1,7,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 293.33 g/mol, XLogP of 0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-8-(4-methylpiperazin-1-yl)-5-thia-1,7,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 140568489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).