5-(1,1-dioxothiazinan-2-yl)-7-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-1,6-naphthyridin-8-ol

C21H19FN6O3S — CID 135448260

IUPAC5-(1,1-dioxothiazinan-2-yl)-7-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-1,6-naphthyridin-8-ol
SMILESO=S1(=O)CCCCN1c1nc(-c2n[nH]c(Cc3ccc(F)cc3)n2)c(O)c2ncccc12
InChIInChI=1S/C21H19FN6O3S/c22-14-7-5-13(6-8-14)12-16-24-20(27-26-16)18-19(29)17-15(4-3-9-23-17)21(25-18)28-10-1-2-11-32(28,30)31/h3-9,29H,1-2,10-12H2,(H,24,26,27)
InChIKeyCAWTUZMSASDZAZ-UHFFFAOYSA-N
MW454.49 g/mol
LogP2.78
Rot. Bonds4

About 5-(1,1-dioxothiazinan-2-yl)-7-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-1,6-naphthyridin-8-ol

5-(1,1-dioxothiazinan-2-yl)-7-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-1,6-naphthyridin-8-ol (PubChem CID 135448260) has the molecular formula C21H19FN6O3S and a molecular weight of 454.49 g/mol. Its IUPAC name is 5-(1,1-dioxothiazinan-2-yl)-7-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-1,6-naphthyridin-8-ol.

Molecular Properties

Compound Name5-(1,1-dioxothiazinan-2-yl)-7-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-1,6-naphthyridin-8-ol
PubChem CID135448260
Molecular FormulaC21H19FN6O3S
Molecular Weight454.49 g/mol
Exact Mass454.12
IUPAC Name5-(1,1-dioxothiazinan-2-yl)-7-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-1,6-naphthyridin-8-ol
SMILESO=S1(=O)CCCCN1c1nc(-c2n[nH]c(Cc3ccc(F)cc3)n2)c(O)c2ncccc12
InChIInChI=1S/C21H19FN6O3S/c22-14-7-5-13(6-8-14)12-16-24-20(27-26-16)18-19(29)17-15(4-3-9-23-17)21(25-18)28-10-1-2-11-32(28,30)31/h3-9,29H,1-2,10-12H2,(H,24,26,27)
InChIKeyCAWTUZMSASDZAZ-UHFFFAOYSA-N
XLogP2.78
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-(5-benzyl-4H-1,2,4-triazol-3-yl)-1,6-naphthyridin-8-ol
CID 135422932
7-(5-phenethyl-4H-1,2,4-triazol-3-yl)-1,6-naphthyridin-8-ol
CID 135424644
7-[5-(3-Chlorobenzyl)-4H-1,2,4-triazol-3-yl]-1,6-naphthyridin-8-ol
CID 135507442
7-[5-(4-Fluorobenzyl)-4H-1,2,4-triazol-3-yl]-1,6-naphthyridin-8-ol
CID 135518254
7-[5-[(4-chlorophenyl)methyl]-4H-1,2,4-triazol-3-yl]-1,6-naphthyridin-8-ol
CID 135540473
7-[5-(4-pyridylmethyl)-4H-1,2,4-triazol-3-yl]-1,6-naphthyridin-8-ol
CID 135445370
7-[5-(3-pyridylmethyl)-4H-1,2,4-triazol-3-yl]-1,6-naphthyridin-8-ol
CID 135497031
7-[5-[(4-Fluorophenyl)methyl]-1-methyl-1,2,4-triazol-3-yl]-1,6-naphthyridin-8-ol
CID 135869505
7-[5-[(4-Fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]-1,6-naphthyridin-8-ol
CID 135869506
5-[(4-chlorophenyl)methylamino]-7-(5-methyl-1H-1,2,4-triazol-3-yl)-1,6-naphthyridin-8-ol
CID 136665722
7-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[2-(trifluoromethyl)phenyl]-1,6-naphthyridin-8-ol
CID 156018098
7-(5-methyl-1H-1,2,4-triazol-3-yl)-4-phenyl-1,6-naphthyridin-8-ol
CID 156017663

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxothiazinan-2-yl)-7-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-1,6-naphthyridin-8-ol?
The IUPAC name of 5-(1,1-dioxothiazinan-2-yl)-7-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-1,6-naphthyridin-8-ol (CID 135448260) is 5-(1,1-dioxothiazinan-2-yl)-7-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-1,6-naphthyridin-8-ol.
What is the SMILES notation for 5-(1,1-dioxothiazinan-2-yl)-7-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-1,6-naphthyridin-8-ol?
The canonical SMILES for 5-(1,1-dioxothiazinan-2-yl)-7-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-1,6-naphthyridin-8-ol is O=S1(=O)CCCCN1c1nc(-c2n[nH]c(Cc3ccc(F)cc3)n2)c(O)c2ncccc12.
What is the InChIKey of 5-(1,1-dioxothiazinan-2-yl)-7-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-1,6-naphthyridin-8-ol?
The InChIKey is CAWTUZMSASDZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O3S/c22-14-7-5-13(6-8-14)12-16-24-20(27-26-16)18-19(29)17-15(4-3-9-23-17)21(25-18)28-10-1-2-11-32(28,30)31/h3-9,29H,1-2,10-12H2,(H,24,26,27).
What are the key properties of 5-(1,1-dioxothiazinan-2-yl)-7-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-1,6-naphthyridin-8-ol?
5-(1,1-dioxothiazinan-2-yl)-7-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-1,6-naphthyridin-8-ol has a molecular weight of 454.49 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxothiazinan-2-yl)-7-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-1,6-naphthyridin-8-ol is sourced from PubChem (CID 135448260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).