3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-7-[[5-(methoxymethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]oxy]-4-methyl-4H-1,3-benzoxazin-2-one

C26H36FN7O7SSi — CID 169185323

IUPAC3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-7-[[5-(methoxymethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]oxy]-4-methyl-4H-1,3-benzoxazin-2-one
SMILESCNS(=O)(=O)Nc1nccc(CN2C(=O)Oc3cc(Oc4nc(COC)nn4COCC[Si](C)(C)C)ccc3C2C)c1F
InChIInChI=1S/C26H36FN7O7SSi/c1-17-20-8-7-19(40-25-30-22(15-38-3)31-34(25)16-39-11-12-43(4,5)6)13-21(20)41-26(35)33(17)14-18-9-10-29-24(23(18)27)32-42(36,37)28-2/h7-10,13,17,28H,11-12,14-16H2,1-6H3,(H,29,32)
InChIKeyQRFWCFCZNGDEIU-UHFFFAOYSA-N
MW637.77 g/mol
LogP4.01
Rot. Bonds14

About 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-7-[[5-(methoxymethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]oxy]-4-methyl-4H-1,3-benzoxazin-2-one

3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-7-[[5-(methoxymethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]oxy]-4-methyl-4H-1,3-benzoxazin-2-one (PubChem CID 169185323) has the molecular formula C26H36FN7O7SSi and a molecular weight of 637.77 g/mol. Its IUPAC name is 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-7-[[5-(methoxymethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]oxy]-4-methyl-4H-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-7-[[5-(methoxymethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]oxy]-4-methyl-4H-1,3-benzoxazin-2-one
PubChem CID169185323
Molecular FormulaC26H36FN7O7SSi
Molecular Weight637.77 g/mol
Exact Mass637.22
IUPAC Name3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-7-[[5-(methoxymethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]oxy]-4-methyl-4H-1,3-benzoxazin-2-one
SMILESCNS(=O)(=O)Nc1nccc(CN2C(=O)Oc3cc(Oc4nc(COC)nn4COCC[Si](C)(C)C)ccc3C2C)c1F
InChIInChI=1S/C26H36FN7O7SSi/c1-17-20-8-7-19(40-25-30-22(15-38-3)31-34(25)16-39-11-12-43(4,5)6)13-21(20)41-26(35)33(17)14-18-9-10-29-24(23(18)27)32-42(36,37)28-2/h7-10,13,17,28H,11-12,14-16H2,1-6H3,(H,29,32)
InChIKeyQRFWCFCZNGDEIU-UHFFFAOYSA-N
XLogP4.01
TPSA159.03 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.77
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-7-[[5-(methoxymethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]oxy]-4-methyl-4H-1,3-benzoxazin-2-one?
The IUPAC name of 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-7-[[5-(methoxymethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]oxy]-4-methyl-4H-1,3-benzoxazin-2-one (CID 169185323) is 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-7-[[5-(methoxymethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]oxy]-4-methyl-4H-1,3-benzoxazin-2-one.
What is the SMILES notation for 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-7-[[5-(methoxymethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]oxy]-4-methyl-4H-1,3-benzoxazin-2-one?
The canonical SMILES for 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-7-[[5-(methoxymethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]oxy]-4-methyl-4H-1,3-benzoxazin-2-one is CNS(=O)(=O)Nc1nccc(CN2C(=O)Oc3cc(Oc4nc(COC)nn4COCC[Si](C)(C)C)ccc3C2C)c1F.
What is the InChIKey of 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-7-[[5-(methoxymethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]oxy]-4-methyl-4H-1,3-benzoxazin-2-one?
The InChIKey is QRFWCFCZNGDEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN7O7SSi/c1-17-20-8-7-19(40-25-30-22(15-38-3)31-34(25)16-39-11-12-43(4,5)6)13-21(20)41-26(35)33(17)14-18-9-10-29-24(23(18)27)32-42(36,37)28-2/h7-10,13,17,28H,11-12,14-16H2,1-6H3,(H,29,32).
What are the key properties of 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-7-[[5-(methoxymethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]oxy]-4-methyl-4H-1,3-benzoxazin-2-one?
3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-7-[[5-(methoxymethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]oxy]-4-methyl-4H-1,3-benzoxazin-2-one has a molecular weight of 637.77 g/mol, XLogP of 4.01, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-7-[[5-(methoxymethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]oxy]-4-methyl-4H-1,3-benzoxazin-2-one is sourced from PubChem (CID 169185323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).