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

C21H18F2N6O3S — CID 135477801

IUPAC7-[5-[(3,5-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-(1,1-dioxothiazinan-2-yl)-1,6-naphthyridin-8-ol
SMILESO=S1(=O)CCCCN1c1nc(-c2n[nH]c(Cc3cc(F)cc(F)c3)n2)c(O)c2ncccc12
InChIInChI=1S/C21H18F2N6O3S/c22-13-8-12(9-14(23)11-13)10-16-25-20(28-27-16)18-19(30)17-15(4-3-5-24-17)21(26-18)29-6-1-2-7-33(29,31)32/h3-5,8-9,11,30H,1-2,6-7,10H2,(H,25,27,28)
InChIKeyVZVVGBMBTHYLBI-UHFFFAOYSA-N
MW472.48 g/mol
LogP2.92
Rot. Bonds4

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

7-[5-[(3,5-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-(1,1-dioxothiazinan-2-yl)-1,6-naphthyridin-8-ol (PubChem CID 135477801) has the molecular formula C21H18F2N6O3S and a molecular weight of 472.48 g/mol. Its IUPAC name is 7-[5-[(3,5-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-(1,1-dioxothiazinan-2-yl)-1,6-naphthyridin-8-ol.

Molecular Properties

Compound Name7-[5-[(3,5-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-(1,1-dioxothiazinan-2-yl)-1,6-naphthyridin-8-ol
PubChem CID135477801
Molecular FormulaC21H18F2N6O3S
Molecular Weight472.48 g/mol
Exact Mass472.11
IUPAC Name7-[5-[(3,5-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-(1,1-dioxothiazinan-2-yl)-1,6-naphthyridin-8-ol
SMILESO=S1(=O)CCCCN1c1nc(-c2n[nH]c(Cc3cc(F)cc(F)c3)n2)c(O)c2ncccc12
InChIInChI=1S/C21H18F2N6O3S/c22-13-8-12(9-14(23)11-13)10-16-25-20(28-27-16)18-19(30)17-15(4-3-5-24-17)21(26-18)29-6-1-2-7-33(29,31)32/h3-5,8-9,11,30H,1-2,6-7,10H2,(H,25,27,28)
InChIKeyVZVVGBMBTHYLBI-UHFFFAOYSA-N
XLogP2.92
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[(3,5-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-(1,1-dioxothiazinan-2-yl)-1,6-naphthyridin-8-ol?
The IUPAC name of 7-[5-[(3,5-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-(1,1-dioxothiazinan-2-yl)-1,6-naphthyridin-8-ol (CID 135477801) is 7-[5-[(3,5-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-(1,1-dioxothiazinan-2-yl)-1,6-naphthyridin-8-ol.
What is the SMILES notation for 7-[5-[(3,5-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-(1,1-dioxothiazinan-2-yl)-1,6-naphthyridin-8-ol?
The canonical SMILES for 7-[5-[(3,5-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-(1,1-dioxothiazinan-2-yl)-1,6-naphthyridin-8-ol is O=S1(=O)CCCCN1c1nc(-c2n[nH]c(Cc3cc(F)cc(F)c3)n2)c(O)c2ncccc12.
What is the InChIKey of 7-[5-[(3,5-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-(1,1-dioxothiazinan-2-yl)-1,6-naphthyridin-8-ol?
The InChIKey is VZVVGBMBTHYLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O3S/c22-13-8-12(9-14(23)11-13)10-16-25-20(28-27-16)18-19(30)17-15(4-3-5-24-17)21(26-18)29-6-1-2-7-33(29,31)32/h3-5,8-9,11,30H,1-2,6-7,10H2,(H,25,27,28).
What are the key properties of 7-[5-[(3,5-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-(1,1-dioxothiazinan-2-yl)-1,6-naphthyridin-8-ol?
7-[5-[(3,5-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-(1,1-dioxothiazinan-2-yl)-1,6-naphthyridin-8-ol has a molecular weight of 472.48 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[(3,5-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-5-(1,1-dioxothiazinan-2-yl)-1,6-naphthyridin-8-ol is sourced from PubChem (CID 135477801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).