4-[10-(6-fluoroquinolin-3-yl)-5-methyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide

C22H19FN6O2S — CID 135998720

IUPAC4-[10-(6-fluoroquinolin-3-yl)-5-methyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide
SMILESCc1[nH]nc2c1c(C1CCS(=O)(=O)CC1)nc1c(-c3cnc4ccc(F)cc4c3)cnn12
InChIInChI=1S/C22H19FN6O2S/c1-12-19-20(13-4-6-32(30,31)7-5-13)26-21-17(11-25-29(21)22(19)28-27-12)15-8-14-9-16(23)2-3-18(14)24-10-15/h2-3,8-11,13H,4-7H2,1H3,(H,27,28)
InChIKeyCCXWJHWBSKAXKO-UHFFFAOYSA-N
MW450.50 g/mol
LogP3.56
Rot. Bonds2

About 4-[10-(6-fluoroquinolin-3-yl)-5-methyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide

4-[10-(6-fluoroquinolin-3-yl)-5-methyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide (PubChem CID 135998720) has the molecular formula C22H19FN6O2S and a molecular weight of 450.50 g/mol. Its IUPAC name is 4-[10-(6-fluoroquinolin-3-yl)-5-methyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[10-(6-fluoroquinolin-3-yl)-5-methyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide
PubChem CID135998720
Molecular FormulaC22H19FN6O2S
Molecular Weight450.50 g/mol
Exact Mass450.13
IUPAC Name4-[10-(6-fluoroquinolin-3-yl)-5-methyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide
SMILESCc1[nH]nc2c1c(C1CCS(=O)(=O)CC1)nc1c(-c3cnc4ccc(F)cc4c3)cnn12
InChIInChI=1S/C22H19FN6O2S/c1-12-19-20(13-4-6-32(30,31)7-5-13)26-21-17(11-25-29(21)22(19)28-27-12)15-8-14-9-16(23)2-3-18(14)24-10-15/h2-3,8-11,13H,4-7H2,1H3,(H,27,28)
InChIKeyCCXWJHWBSKAXKO-UHFFFAOYSA-N
XLogP3.56
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[10-(6-fluoroquinolin-3-yl)-5-methyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-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)-5-methyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide?
The IUPAC name of 4-[10-(6-fluoroquinolin-3-yl)-5-methyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide (CID 135998720) is 4-[10-(6-fluoroquinolin-3-yl)-5-methyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[10-(6-fluoroquinolin-3-yl)-5-methyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide?
The canonical SMILES for 4-[10-(6-fluoroquinolin-3-yl)-5-methyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide is Cc1[nH]nc2c1c(C1CCS(=O)(=O)CC1)nc1c(-c3cnc4ccc(F)cc4c3)cnn12.
What is the InChIKey of 4-[10-(6-fluoroquinolin-3-yl)-5-methyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide?
The InChIKey is CCXWJHWBSKAXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O2S/c1-12-19-20(13-4-6-32(30,31)7-5-13)26-21-17(11-25-29(21)22(19)28-27-12)15-8-14-9-16(23)2-3-18(14)24-10-15/h2-3,8-11,13H,4-7H2,1H3,(H,27,28).
What are the key properties of 4-[10-(6-fluoroquinolin-3-yl)-5-methyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide?
4-[10-(6-fluoroquinolin-3-yl)-5-methyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide has a molecular weight of 450.50 g/mol, XLogP of 3.56, 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)-5-methyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]thiane 1,1-dioxide is sourced from PubChem (CID 135998720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).