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

C22H18FN5O2S — CID 135998706

IUPAC4-[10-(6-fluoroquinolin-3-yl)-1,3,8,12-tetrazatricyclo[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]ccc23)CC1
InChIInChI=1S/C22H18FN5O2S/c23-16-1-2-19-14(10-16)9-15(11-25-19)18-12-26-28-21-17(3-6-24-21)20(27-22(18)28)13-4-7-31(29,30)8-5-13/h1-3,6,9-13,24H,4-5,7-8H2
InChIKeySMKLTNQRSOPFBF-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.86
Rot. Bonds2

About 4-[10-(6-fluoroquinolin-3-yl)-1,3,8,12-tetrazatricyclo[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)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide (PubChem CID 135998706) has the molecular formula C22H18FN5O2S and a molecular weight of 435.48 g/mol. Its IUPAC name is 4-[10-(6-fluoroquinolin-3-yl)-1,3,8,12-tetrazatricyclo[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)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide
PubChem CID135998706
Molecular FormulaC22H18FN5O2S
Molecular Weight435.48 g/mol
Exact Mass435.12
IUPAC Name4-[10-(6-fluoroquinolin-3-yl)-1,3,8,12-tetrazatricyclo[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]ccc23)CC1
InChIInChI=1S/C22H18FN5O2S/c23-16-1-2-19-14(10-16)9-15(11-25-19)18-12-26-28-21-17(3-6-24-21)20(27-22(18)28)13-4-7-31(29,30)8-5-13/h1-3,6,9-13,24H,4-5,7-8H2
InChIKeySMKLTNQRSOPFBF-UHFFFAOYSA-N
XLogP3.86
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[10-(6-fluoroquinolin-3-yl)-1,3,8,12-tetrazatricyclo[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)-1,3,8,12-tetrazatricyclo[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)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide (CID 135998706) is 4-[10-(6-fluoroquinolin-3-yl)-1,3,8,12-tetrazatricyclo[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)-1,3,8,12-tetrazatricyclo[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)-1,3,8,12-tetrazatricyclo[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]ccc23)CC1.
What is the InChIKey of 4-[10-(6-fluoroquinolin-3-yl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide?
The InChIKey is SMKLTNQRSOPFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O2S/c23-16-1-2-19-14(10-16)9-15(11-25-19)18-12-26-28-21-17(3-6-24-21)20(27-22(18)28)13-4-7-31(29,30)8-5-13/h1-3,6,9-13,24H,4-5,7-8H2.
What are the key properties of 4-[10-(6-fluoroquinolin-3-yl)-1,3,8,12-tetrazatricyclo[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)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide has a molecular weight of 435.48 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-(6-fluoroquinolin-3-yl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]thiane 1,1-dioxide is sourced from PubChem (CID 135998706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).