4-[10-(6-fluoroquinolin-3-yl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide

C21H17FN6O2S — CID 135998719

IUPAC4-[10-(6-fluoroquinolin-3-yl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide
SMILESO=S1(=O)CCC(c2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c3[nH]ncc23)CC1
InChIInChI=1S/C21H17FN6O2S/c22-15-1-2-18-13(8-15)7-14(9-23-18)16-11-25-28-20(16)26-19(17-10-24-27-21(17)28)12-3-5-31(29,30)6-4-12/h1-2,7-12H,3-6H2,(H,24,27)
InChIKeyJYPFICKEQMWCTD-UHFFFAOYSA-N
MW436.47 g/mol
LogP3.25
Rot. Bonds2

About 4-[10-(6-fluoroquinolin-3-yl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide

4-[10-(6-fluoroquinolin-3-yl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide (PubChem CID 135998719) has the molecular formula C21H17FN6O2S and a molecular weight of 436.47 g/mol. Its IUPAC name is 4-[10-(6-fluoroquinolin-3-yl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[10-(6-fluoroquinolin-3-yl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide
PubChem CID135998719
Molecular FormulaC21H17FN6O2S
Molecular Weight436.47 g/mol
Exact Mass436.11
IUPAC Name4-[10-(6-fluoroquinolin-3-yl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide
SMILESO=S1(=O)CCC(c2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c3[nH]ncc23)CC1
InChIInChI=1S/C21H17FN6O2S/c22-15-1-2-18-13(8-15)7-14(9-23-18)16-11-25-28-20(16)26-19(17-10-24-27-21(17)28)12-3-5-31(29,30)6-4-12/h1-2,7-12H,3-6H2,(H,24,27)
InChIKeyJYPFICKEQMWCTD-UHFFFAOYSA-N
XLogP3.25
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[10-(6-fluoroquinolin-3-yl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[10-(6-fluoroquinolin-3-yl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide?
The IUPAC name of 4-[10-(6-fluoroquinolin-3-yl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide (CID 135998719) is 4-[10-(6-fluoroquinolin-3-yl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[10-(6-fluoroquinolin-3-yl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide?
The canonical SMILES for 4-[10-(6-fluoroquinolin-3-yl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide is O=S1(=O)CCC(c2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c3[nH]ncc23)CC1.
What is the InChIKey of 4-[10-(6-fluoroquinolin-3-yl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide?
The InChIKey is JYPFICKEQMWCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O2S/c22-15-1-2-18-13(8-15)7-14(9-23-18)16-11-25-28-20(16)26-19(17-10-24-27-21(17)28)12-3-5-31(29,30)6-4-12/h1-2,7-12H,3-6H2,(H,24,27).
What are the key properties of 4-[10-(6-fluoroquinolin-3-yl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide?
4-[10-(6-fluoroquinolin-3-yl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide has a molecular weight of 436.47 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-(6-fluoroquinolin-3-yl)-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide is sourced from PubChem (CID 135998719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).