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

C12H13FN6S — CID 140568506

IUPAC4-fluoro-8-(4-methylpiperazin-1-yl)-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCN1CCN(c2nc3sc(F)cc3n3cnnc23)CC1
InChIInChI=1S/C12H13FN6S/c1-17-2-4-18(5-3-17)10-11-16-14-7-19(11)8-6-9(13)20-12(8)15-10/h6-7H,2-5H2,1H3
InChIKeyJDOYKUICZRWYCX-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.23
Rot. Bonds1

About 4-fluoro-8-(4-methylpiperazin-1-yl)-5-thia-1,7,10,11-tetrazatricyclo[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-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 140568506) has the molecular formula C12H13FN6S and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-fluoro-8-(4-methylpiperazin-1-yl)-5-thia-1,7,10,11-tetrazatricyclo[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-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID140568506
Molecular FormulaC12H13FN6S
Molecular Weight292.34 g/mol
Exact Mass292.09
IUPAC Name4-fluoro-8-(4-methylpiperazin-1-yl)-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCN1CCN(c2nc3sc(F)cc3n3cnnc23)CC1
InChIInChI=1S/C12H13FN6S/c1-17-2-4-18(5-3-17)10-11-16-14-7-19(11)8-6-9(13)20-12(8)15-10/h6-7H,2-5H2,1H3
InChIKeyJDOYKUICZRWYCX-UHFFFAOYSA-N
XLogP1.23
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-8-(4-methylpiperazin-1-yl)-5-thia-1,7,10,11-tetrazatricyclo[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-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 140568506) is 4-fluoro-8-(4-methylpiperazin-1-yl)-5-thia-1,7,10,11-tetrazatricyclo[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-tetrazatricyclo[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-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is CN1CCN(c2nc3sc(F)cc3n3cnnc23)CC1.
What is the InChIKey of 4-fluoro-8-(4-methylpiperazin-1-yl)-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is JDOYKUICZRWYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN6S/c1-17-2-4-18(5-3-17)10-11-16-14-7-19(11)8-6-9(13)20-12(8)15-10/h6-7H,2-5H2,1H3.
What are the key properties of 4-fluoro-8-(4-methylpiperazin-1-yl)-5-thia-1,7,10,11-tetrazatricyclo[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-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 292.34 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 7 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-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 140568506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).