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

C10H10FN7S — CID 140568503

IUPAC4-fluoro-8-piperazin-1-yl-5-thia-1,7,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESFc1cc2c(nc(N3CCNCC3)c3nnnn32)s1
InChIInChI=1S/C10H10FN7S/c11-7-5-6-10(19-7)13-8(9-14-15-16-18(6)9)17-3-1-12-2-4-17/h5,12H,1-4H2
InChIKeyQBTUONFZBGDCEV-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.28
Rot. Bonds1

About 4-fluoro-8-piperazin-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-piperazin-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 140568503) has the molecular formula C10H10FN7S and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-fluoro-8-piperazin-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-piperazin-1-yl-5-thia-1,7,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID140568503
Molecular FormulaC10H10FN7S
Molecular Weight279.30 g/mol
Exact Mass279.07
IUPAC Name4-fluoro-8-piperazin-1-yl-5-thia-1,7,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESFc1cc2c(nc(N3CCNCC3)c3nnnn32)s1
InChIInChI=1S/C10H10FN7S/c11-7-5-6-10(19-7)13-8(9-14-15-16-18(6)9)17-3-1-12-2-4-17/h5,12H,1-4H2
InChIKeyQBTUONFZBGDCEV-UHFFFAOYSA-N
XLogP0.28
TPSA71.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-fluoro-8-piperazin-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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-8-piperazin-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-piperazin-1-yl-5-thia-1,7,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 140568503) is 4-fluoro-8-piperazin-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-piperazin-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-piperazin-1-yl-5-thia-1,7,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is Fc1cc2c(nc(N3CCNCC3)c3nnnn32)s1.
What is the InChIKey of 4-fluoro-8-piperazin-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 QBTUONFZBGDCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN7S/c11-7-5-6-10(19-7)13-8(9-14-15-16-18(6)9)17-3-1-12-2-4-17/h5,12H,1-4H2.
What are the key properties of 4-fluoro-8-piperazin-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-piperazin-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 279.30 g/mol, XLogP of 0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-8-piperazin-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 140568503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).