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

C11H11FN6S — CID 140568509

IUPAC4-fluoro-8-piperazin-1-yl-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESFc1cc2c(nc(N3CCNCC3)c3nncn32)s1
InChIInChI=1S/C11H11FN6S/c12-8-5-7-11(19-8)15-9(10-16-14-6-18(7)10)17-3-1-13-2-4-17/h5-6,13H,1-4H2
InChIKeyWSADPZOHZAHHNC-UHFFFAOYSA-N
MW278.32 g/mol
LogP0.89
Rot. Bonds1

About 4-fluoro-8-piperazin-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-piperazin-1-yl-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 140568509) has the molecular formula C11H11FN6S and a molecular weight of 278.32 g/mol. Its IUPAC name is 4-fluoro-8-piperazin-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-piperazin-1-yl-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID140568509
Molecular FormulaC11H11FN6S
Molecular Weight278.32 g/mol
Exact Mass278.07
IUPAC Name4-fluoro-8-piperazin-1-yl-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESFc1cc2c(nc(N3CCNCC3)c3nncn32)s1
InChIInChI=1S/C11H11FN6S/c12-8-5-7-11(19-8)15-9(10-16-14-6-18(7)10)17-3-1-13-2-4-17/h5-6,13H,1-4H2
InChIKeyWSADPZOHZAHHNC-UHFFFAOYSA-N
XLogP0.89
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-fluoro-8-piperazin-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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Launch Full Analysis

Related Compounds

N-(2-aminoethyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 10126159
N,12-dimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20824041
N-methyl-12-(trifluoromethyl)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20824061
8-Ethyl-12-(trifluoromethyl)-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 23380789
8-Ethyl-12-(trifluoromethyl)-3-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
CID 23380792
8-(4-Methylpiperazin-1-yl)-4-(trifluoromethyl)-5-thia-1,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 140568485
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
4-Fluoro-8-(4-methylpiperazin-1-yl)-5-thia-1,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 140568493
8-Piperazin-1-yl-4-(trifluoromethyl)-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 140568494
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
8-(4-Methylpiperazin-1-yl)-4-(trifluoromethyl)-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 140568504
8-Piperazin-1-yl-4-(trifluoromethyl)-5-thia-1,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 140568505

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-8-piperazin-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-piperazin-1-yl-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 140568509) is 4-fluoro-8-piperazin-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-piperazin-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-piperazin-1-yl-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is Fc1cc2c(nc(N3CCNCC3)c3nncn32)s1.
What is the InChIKey of 4-fluoro-8-piperazin-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 WSADPZOHZAHHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN6S/c12-8-5-7-11(19-8)15-9(10-16-14-6-18(7)10)17-3-1-13-2-4-17/h5-6,13H,1-4H2.
What are the key properties of 4-fluoro-8-piperazin-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-piperazin-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 278.32 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-8-piperazin-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 140568509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).